6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine

C86H106F3N25O8 — CID 158109395

IUPAC6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1.CCNC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC(F)(F)F)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H31N7O4.C22H28N6O.C21H24N6O2.C20H23F3N6O/c1-3-25-23(31)34-22-26-18-19(24)27-21(33-12-11-32-2)28-20(18)30(22)15-17-8-6-7-16(13-17)14-29-9-4-5-10-29;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27;1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-13-25-16-17(24)26-19(30-12-20(21,22)23)27-18(16)29(13)11-15-6-4-5-14(9-15)10-28-7-2-3-8-28/h6-8,13H,3-5,9-12,14-15H2,1-2H3,(H,25,31)(H2,24,27,28);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26);4-10,12H,2-3,11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,9H,2-3,7-8,10-12H2,1H3,(H2,24,26,27)
InChIKeyFQFVTDMZCKIJEI-UHFFFAOYSA-N
MW1674.95 g/mol
LogP11.42
Rot. Bonds31

About 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine

6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine (PubChem CID 158109395) has the molecular formula C86H106F3N25O8 and a molecular weight of 1674.95 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
PubChem CID158109395
Molecular FormulaC86H106F3N25O8
Molecular Weight1674.95 g/mol
Exact Mass1673.86
IUPAC Name6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1.CCNC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC(F)(F)F)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C23H31N7O4.C22H28N6O.C21H24N6O2.C20H23F3N6O/c1-3-25-23(31)34-22-26-18-19(24)27-21(33-12-11-32-2)28-20(18)30(22)15-17-8-6-7-16(13-17)14-29-9-4-5-10-29;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27;1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-13-25-16-17(24)26-19(30-12-20(21,22)23)27-18(16)29(13)11-15-6-4-5-14(9-15)10-28-7-2-3-8-28/h6-8,13H,3-5,9-12,14-15H2,1-2H3,(H,25,31)(H2,24,27,28);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26);4-10,12H,2-3,11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,9H,2-3,7-8,10-12H2,1H3,(H2,24,26,27)
InChIKeyFQFVTDMZCKIJEI-UHFFFAOYSA-N
XLogP11.42
TPSA397.58 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.95
LogP ≤ 511.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine with MolForge

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Related Compounds

2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 143306757
CID 157387428
CID 157387428
(4R)-3-[6-chloro-2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one;(4R)-4-[(1S)-1-fluoroethyl]-3-[5-fluoro-2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one;(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 157564286
9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
CID 157784879
CID 157784879
6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 157865107
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 157988941
2-[2-(diethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(dimethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[[(3S)-oxolan-3-yl]amino]-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-pyrrolidin-1-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 158064534
7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
CID 158354929
6-amino-9-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 158445677
(5S)-1-[2-[[1-[1-(4-ethylphenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[1-[1-(3-methylphenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-1-[2-[[1-[1-(4-methylphenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-5-propan-2-ylimidazolidin-2-one;(5S)-5-propan-2-yl-1-[2-[[1-[1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]imidazolidin-2-one
CID 158627606
CID 158633593
CID 158633593

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine?
The IUPAC name of 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine (CID 158109395) is 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine.
What is the SMILES notation for 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine?
The canonical SMILES for 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(Cn4cccc4)c3)c2n1.CCNC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC(F)(F)F)nc2n1Cc1cccc(CN2CCCC2)c1.Cc1nc2c(N)nc(OCC3CC3)nc2n1Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine?
The InChIKey is FQFVTDMZCKIJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O4.C22H28N6O.C21H24N6O2.C20H23F3N6O/c1-3-25-23(31)34-22-26-18-19(24)27-21(33-12-11-32-2)28-20(18)30(22)15-17-8-6-7-16(13-17)14-29-9-4-5-10-29;1-15-24-19-20(23)25-22(29-14-16-7-8-16)26-21(19)28(15)13-18-6-4-5-17(11-18)12-27-9-2-3-10-27;1-2-3-11-29-20-24-18(22)17-19(25-20)27(21(28)23-17)14-16-8-6-7-15(12-16)13-26-9-4-5-10-26;1-13-25-16-17(24)26-19(30-12-20(21,22)23)27-18(16)29(13)11-15-6-4-5-14(9-15)10-28-7-2-3-8-28/h6-8,13H,3-5,9-12,14-15H2,1-2H3,(H,25,31)(H2,24,27,28);4-6,11,16H,2-3,7-10,12-14H2,1H3,(H2,23,25,26);4-10,12H,2-3,11,13-14H2,1H3,(H,23,28)(H2,22,24,25);4-6,9H,2-3,7-8,10-12H2,1H3,(H2,24,26,27).
What are the key properties of 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine?
6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine has a molecular weight of 1674.95 g/mol, XLogP of 11.42, 31 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine is sourced from PubChem (CID 158109395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).