3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

C61H70FN9O9 — CID 164999758

IUPAC3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1
InChIInChI=1S/C31H35FN4O5.C30H35N5O4/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23;36-19-22-7-9-23(10-8-22)35-16-11-25-27(35)31-21-34(29(25)38)20-30(39)12-17-33(18-13-30)28(37)24-5-1-2-6-26(24)32-14-3-4-15-32/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3;3-4,7-11,14-16,21,24,26,36,39H,1-2,5-6,12-13,17-20H2/t24-,26+,30?;24-,26-/m11/s1
InChIKeyIBRWZZGYDPSXQM-SOTRMGLDSA-N
MW1092.28 g/mol
LogP7.20
Rot. Bonds12

About 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 164999758) has the molecular formula C61H70FN9O9 and a molecular weight of 1092.28 g/mol. Its IUPAC name is 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID164999758
Molecular FormulaC61H70FN9O9
Molecular Weight1092.28 g/mol
Exact Mass1091.53
IUPAC Name3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESCC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1
InChIInChI=1S/C31H35FN4O5.C30H35N5O4/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23;36-19-22-7-9-23(10-8-22)35-16-11-25-27(35)31-21-34(29(25)38)20-30(39)12-17-33(18-13-30)28(37)24-5-1-2-6-26(24)32-14-3-4-15-32/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3;3-4,7-11,14-16,21,24,26,36,39H,1-2,5-6,12-13,17-20H2/t24-,26+,30?;24-,26-/m11/s1
InChIKeyIBRWZZGYDPSXQM-SOTRMGLDSA-N
XLogP7.20
TPSA219.25 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.28
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-[(1R,2R)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 150027673
3-[[1-[(1S,2S)-4,4-difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163118
3-[[1-[4,4-Difluoro-2-(furan-3-yl)cyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 155163121
3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-5,5-difluoro-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[1-[(1R,2R)-4-fluoro-4-methyl-2-phenylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(2R,3R)-1-methyl-6-oxo-2-phenylpiperidine-3-carbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one;3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 164962882
3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 164999759
5-[4-[3-(dimethylamino)propoxy]phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;7-(3-fluorophenyl)-5-[4-(2-methoxyethoxy)phenyl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-hydroxy-2-methylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-(4-methoxyphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-(3-methylphenyl)-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(3-morpholin-4-ylpropoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-oxopiperidin-1-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;5-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 158755058

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 164999758) is 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is CC1(F)CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4-c4ccc(CO)cc4)c3=O)CC2)[C@H](c2ccoc2)C1.O=C([C@@H]1CCCC[C@H]1n1cccc1)N1CCC(O)(Cn2cnc3c(ccn3-c3ccc(CO)cc3)c2=O)CC1.
What is the InChIKey of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is IBRWZZGYDPSXQM-SOTRMGLDSA-N. The full InChI is InChI=1S/C31H35FN4O5.C30H35N5O4/c1-30(32)9-6-24(26(16-30)22-8-15-41-18-22)28(38)34-13-10-31(40,11-14-34)19-35-20-33-27-25(29(35)39)7-12-36(27)23-4-2-21(17-37)3-5-23;36-19-22-7-9-23(10-8-22)35-16-11-25-27(35)31-21-34(29(25)38)20-30(39)12-17-33(18-13-30)28(37)24-5-1-2-6-26(24)32-14-3-4-15-32/h2-5,7-8,12,15,18,20,24,26,37,40H,6,9-11,13-14,16-17,19H2,1H3;3-4,7-11,14-16,21,24,26,36,39H,1-2,5-6,12-13,17-20H2/t24-,26+,30?;24-,26-/m11/s1.
What are the key properties of 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one?
3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1092.28 g/mol, XLogP of 7.20, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1R,2R)-4-fluoro-2-(furan-3-yl)-4-methylcyclohexanecarbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-[4-(hydroxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one;7-[4-(hydroxymethyl)phenyl]-3-[[4-hydroxy-1-[(1R,2R)-2-pyrrol-1-ylcyclohexanecarbonyl]piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 164999758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).