4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine

C100H136BBr3ClN17O12 — CID 158468652

IUPAC4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine
SMILESCCCCCCc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12.CCCCCN.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.COc1ccc(Br)cc1CBr.Nc1nc(Cl)c2[nH]ccc2n1
InChIInChI=1S/C25H34N4O3.C25H32N4O3.C20H25BrN4O.C11H19BO4.C8H8Br2O.C6H5ClN4.C5H13N/c2*1-4-6-7-8-9-20-24-21(28-25(26)27-20)14-15-29(24)17-19-16-18(10-12-22(19)31-3)11-13-23(30)32-5-2;1-3-4-5-6-7-16-19-17(24-20(22)23-16)10-11-25(19)13-14-12-15(21)8-9-18(14)26-2;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-11-8-3-2-7(10)4-6(8)5-9;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6/h10,12,14-16H,4-9,11,13,17H2,1-3H3,(H2,26,27,28);10-16H,4-9,17H2,1-3H3,(H2,26,27,28);8-12H,3-7,13H2,1-2H3,(H2,22,23,24);7-8H,6H2,1-5H3;2-4H,5H2,1H3;1-2,9H,(H2,8,10,11);2-6H2,1H3/b;13-11+;;8-7+;;;
InChIKeyHGBNUGMPCQMANF-UGERHWFJSA-N
MW2054.27 g/mol
LogP21.83
Rot. Bonds39

About 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine

4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine (PubChem CID 158468652) has the molecular formula C100H136BBr3ClN17O12 and a molecular weight of 2054.27 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine
PubChem CID158468652
Molecular FormulaC100H136BBr3ClN17O12
Molecular Weight2054.27 g/mol
Exact Mass2049.79
IUPAC Name4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine
SMILESCCCCCCc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12.CCCCCN.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.COc1ccc(Br)cc1CBr.Nc1nc(Cl)c2[nH]ccc2n1
InChIInChI=1S/C25H34N4O3.C25H32N4O3.C20H25BrN4O.C11H19BO4.C8H8Br2O.C6H5ClN4.C5H13N/c2*1-4-6-7-8-9-20-24-21(28-25(26)27-20)14-15-29(24)17-19-16-18(10-12-22(19)31-3)11-13-23(30)32-5-2;1-3-4-5-6-7-16-19-17(24-20(22)23-16)10-11-25(19)13-14-12-15(21)8-9-18(14)26-2;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-11-8-3-2-7(10)4-6(8)5-9;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6/h10,12,14-16H,4-9,11,13,17H2,1-3H3,(H2,26,27,28);10-16H,4-9,17H2,1-3H3,(H2,26,27,28);8-12H,3-7,13H2,1-2H3,(H2,22,23,24);7-8H,6H2,1-5H3;2-4H,5H2,1H3;1-2,9H,(H2,8,10,11);2-6H2,1H3/b;13-11+;;8-7+;;;
InChIKeyHGBNUGMPCQMANF-UGERHWFJSA-N
XLogP21.83
TPSA398.08 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002054.27
LogP ≤ 521.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine with MolForge

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Related Compounds

2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetic acid;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;copper;ethyl 2-[3-[(2-amino-4-chloropyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]-2,2-difluoroacetate;ethyl 2-bromo-2,2-difluoroacetate;ethyl 2,2-difluoro-2-(4-methoxy-3-methylphenyl)acetate;4-iodo-1-methoxy-2-methylbenzene;methanol;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2,2-difluoroacetate;pentan-1-amine
CID 158327678
sodium;3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoic acid;4-bromo-2-(bromomethyl)-1-methoxybenzene;4-bromo-1-methoxy-2-methylbenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-cyclopenta[d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine;hydroxide
CID 157655966
sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methyl 4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxybenzoate;pentan-1-amine;hydroxide
CID 157678683
sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide
CID 160129668
sodium;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetic acid;2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetonitrile;2-[3-(bromomethyl)-4-methoxyphenyl]acetonitrile;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;methane;methyl 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate;pentan-1-amine;hydroxide
CID 161493872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine?
The IUPAC name of 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine (CID 158468652) is 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine?
The canonical SMILES for 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine is CCCCCCc1nc(N)nc2ccn(Cc3cc(/C=C/C(=O)OCC)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(Br)ccc3OC)c12.CCCCCCc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC)ccc3OC)c12.CCCCCN.CCOC(=O)/C=C/B1OC(C)(C)C(C)(C)O1.COc1ccc(Br)cc1CBr.Nc1nc(Cl)c2[nH]ccc2n1.
What is the InChIKey of 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine?
The InChIKey is HGBNUGMPCQMANF-UGERHWFJSA-N. The full InChI is InChI=1S/C25H34N4O3.C25H32N4O3.C20H25BrN4O.C11H19BO4.C8H8Br2O.C6H5ClN4.C5H13N/c2*1-4-6-7-8-9-20-24-21(28-25(26)27-20)14-15-29(24)17-19-16-18(10-12-22(19)31-3)11-13-23(30)32-5-2;1-3-4-5-6-7-16-19-17(24-20(22)23-16)10-11-25(19)13-14-12-15(21)8-9-18(14)26-2;1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12;1-11-8-3-2-7(10)4-6(8)5-9;7-5-4-3(1-2-9-4)10-6(8)11-5;1-2-3-4-5-6/h10,12,14-16H,4-9,11,13,17H2,1-3H3,(H2,26,27,28);10-16H,4-9,17H2,1-3H3,(H2,26,27,28);8-12H,3-7,13H2,1-2H3,(H2,22,23,24);7-8H,6H2,1-5H3;2-4H,5H2,1H3;1-2,9H,(H2,8,10,11);2-6H2,1H3/b;13-11+;;8-7+;;;.
What are the key properties of 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine?
4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine has a molecular weight of 2054.27 g/mol, XLogP of 21.83, 39 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-1-methoxybenzene;5-[(5-bromo-2-methoxyphenyl)methyl]-4-hexylpyrrolo[3,2-d]pyrimidin-2-amine;4-chloro-5H-pyrrolo[3,2-d]pyrimidin-2-amine;ethyl 3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]propanoate;ethyl (E)-3-[3-[(2-amino-4-hexylpyrrolo[3,2-d]pyrimidin-5-yl)methyl]-4-methoxyphenyl]prop-2-enoate;ethyl (E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate;pentan-1-amine is sourced from PubChem (CID 158468652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).