6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one

C31H31Cl2N5O4 — CID 168992862

IUPAC6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccc([C@H]4NC[C@H]5CC[C@@H]4O5)cc3)c2=O)CC1
InChIInChI=1S/C31H31Cl2N5O4/c32-21-5-1-20(2-6-21)29(39)36-13-11-31(41,12-14-36)17-37-18-35-28-24(30(37)40)15-26(33)38(28)22-7-3-19(4-8-22)27-25-10-9-23(42-25)16-34-27/h1-8,15,18,23,25,27,34,41H,9-14,16-17H2/t23-,25+,27-/m1/s1
InChIKeyAGCWOYJUPOCQOU-NRRYGQPISA-N
MW608.53 g/mol
LogP4.35
Rot. Bonds5

About 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one

6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 168992862) has the molecular formula C31H31Cl2N5O4 and a molecular weight of 608.53 g/mol. Its IUPAC name is 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID168992862
Molecular FormulaC31H31Cl2N5O4
Molecular Weight608.53 g/mol
Exact Mass607.18
IUPAC Name6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(Cl)cc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccc([C@H]4NC[C@H]5CC[C@@H]4O5)cc3)c2=O)CC1
InChIInChI=1S/C31H31Cl2N5O4/c32-21-5-1-20(2-6-21)29(39)36-13-11-31(41,12-14-36)17-37-18-35-28-24(30(37)40)15-26(33)38(28)22-7-3-19(4-8-22)27-25-10-9-23(42-25)16-34-27/h1-8,15,18,23,25,27,34,41H,9-14,16-17H2/t23-,25+,27-/m1/s1
InChIKeyAGCWOYJUPOCQOU-NRRYGQPISA-N
XLogP4.35
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

tert-butyl (2S,5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992843
tert-butyl (5S)-5-[4-[6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2,2-dimethylmorpholine-4-carboxylate
CID 168993230
tert-butyl (1R,2S,5S)-2-[4-[6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 172557694
3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(3R,6S)-6-methylmorpholin-3-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 170079503
6-chloro-7-(4-cyclopropylphenyl)-3-[(4-hydroxypiperidin-4-yl)methyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 139414919
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-(5-oxa-8-azaspiro[3.5]nonan-7-yl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 168993083
6-chloro-3-[[1-(1-cyclopropylcyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(7R)-5-oxa-8-azaspiro[3.5]nonan-7-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 176511562
tert-butyl (2R,5S)-5-[4-[6-chloro-3-[[1-(4-cyclopropylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]-2-methylphenyl]-2-methylmorpholine-4-carboxylate
CID 168993244
tert-butyl (2S,5R)-5-[4-[6-chloro-3-[[1-(2,4-dimethylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylmorpholine-4-carboxylate
CID 168992984
6-chloro-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 168993090
6-chloro-3-[[1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-7-(2,2-dideuterio-1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-one
CID 139414784
1-(1-cyclopropylpyrazol-4-yl)-5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436599

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one (CID 168992862) is 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one is O=C(c1ccc(Cl)cc1)N1CCC(O)(Cn2cnc3c(cc(Cl)n3-c3ccc([C@H]4NC[C@H]5CC[C@@H]4O5)cc3)c2=O)CC1.
What is the InChIKey of 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is AGCWOYJUPOCQOU-NRRYGQPISA-N. The full InChI is InChI=1S/C31H31Cl2N5O4/c32-21-5-1-20(2-6-21)29(39)36-13-11-31(41,12-14-36)17-37-18-35-28-24(30(37)40)15-26(33)38(28)22-7-3-19(4-8-22)27-25-10-9-23(42-25)16-34-27/h1-8,15,18,23,25,27,34,41H,9-14,16-17H2/t23-,25+,27-/m1/s1.
What are the key properties of 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one?
6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 608.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[1-(4-chlorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-7-[4-[(1S,2R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-2-yl]phenyl]pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 168992862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).