1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

C63H80Br2N18O8 — CID 158177380

IUPAC1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
SMILESCCC(O)CNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COc1cc(Oc2cnc(C)nc2N)c(C2=CCCC2)cn1.COc1cc(Oc2cnc(C)nc2N)c(C2CCCC2)cn1
InChIInChI=1S/C16H22BrN5O2.C16H20N4O2.C16H18N4O2.C15H20BrN5O2/c1-4-10(23)6-20-15-13(8-21-16(18)22-15)24-12-5-14(17)19-7-11(12)9(2)3;2*1-10-18-9-14(16(17)20-10)22-13-7-15(21-2)19-8-12(13)11-5-3-4-6-11;1-9(2)10-7-19-13(16)6-11(10)23-12-8-20-15(17)21-14(12)18-4-5-22-3/h5,7-10,23H,4,6H2,1-3H3,(H3,18,20,21,22);7-9,11H,3-6H2,1-2H3,(H2,17,18,20);5,7-9H,3-4,6H2,1-2H3,(H2,17,18,20);6-9H,4-5H2,1-3H3,(H3,17,18,20,21)
InChIKeyFYDWNFAYLAVNNA-UHFFFAOYSA-N
MW1377.26 g/mol
LogP12.86
Rot. Bonds22

About 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine

1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (PubChem CID 158177380) has the molecular formula C63H80Br2N18O8 and a molecular weight of 1377.26 g/mol. Its IUPAC name is 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
PubChem CID158177380
Molecular FormulaC63H80Br2N18O8
Molecular Weight1377.26 g/mol
Exact Mass1374.48
IUPAC Name1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine
SMILESCCC(O)CNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COc1cc(Oc2cnc(C)nc2N)c(C2=CCCC2)cn1.COc1cc(Oc2cnc(C)nc2N)c(C2CCCC2)cn1
InChIInChI=1S/C16H22BrN5O2.C16H20N4O2.C16H18N4O2.C15H20BrN5O2/c1-4-10(23)6-20-15-13(8-21-16(18)22-15)24-12-5-14(17)19-7-11(12)9(2)3;2*1-10-18-9-14(16(17)20-10)22-13-7-15(21-2)19-8-12(13)11-5-3-4-6-11;1-9(2)10-7-19-13(16)6-11(10)23-12-8-20-15(17)21-14(12)18-4-5-22-3/h5,7-10,23H,4,6H2,1-3H3,(H3,18,20,21,22);7-9,11H,3-6H2,1-2H3,(H2,17,18,20);5,7-9H,3-4,6H2,1-2H3,(H2,17,18,20);6-9H,4-5H2,1-3H3,(H3,17,18,20,21)
InChIKeyFYDWNFAYLAVNNA-UHFFFAOYSA-N
XLogP12.86
TPSA367.66 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.26
LogP ≤ 512.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The IUPAC name of 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine (CID 158177380) is 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The canonical SMILES for 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is CCC(O)CNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COCCNc1nc(N)ncc1Oc1cc(Br)ncc1C(C)C.COc1cc(Oc2cnc(C)nc2N)c(C2=CCCC2)cn1.COc1cc(Oc2cnc(C)nc2N)c(C2CCCC2)cn1.
What is the InChIKey of 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
The InChIKey is FYDWNFAYLAVNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5O2.C16H20N4O2.C16H18N4O2.C15H20BrN5O2/c1-4-10(23)6-20-15-13(8-21-16(18)22-15)24-12-5-14(17)19-7-11(12)9(2)3;2*1-10-18-9-14(16(17)20-10)22-13-7-15(21-2)19-8-12(13)11-5-3-4-6-11;1-9(2)10-7-19-13(16)6-11(10)23-12-8-20-15(17)21-14(12)18-4-5-22-3/h5,7-10,23H,4,6H2,1-3H3,(H3,18,20,21,22);7-9,11H,3-6H2,1-2H3,(H2,17,18,20);5,7-9H,3-4,6H2,1-2H3,(H2,17,18,20);6-9H,4-5H2,1-3H3,(H3,17,18,20,21).
What are the key properties of 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine?
1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine has a molecular weight of 1377.26 g/mol, XLogP of 12.86, 22 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-amino-5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-4-yl]amino]butan-2-ol;5-[(2-bromo-5-propan-2-yl-4-pyridinyl)oxy]-4-N-(2-methoxyethyl)pyrimidine-2,4-diamine;5-[[5-(cyclopenten-1-yl)-2-methoxy-4-pyridinyl]oxy]-2-methylpyrimidin-4-amine;5-[(5-cyclopentyl-2-methoxy-4-pyridinyl)oxy]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 158177380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).