4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate

C52H54ClN13O6 — CID 159311094

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
SMILESClc1ncnc2[nH]ccc12.O=C(Nc1cccc([C@H]2CN(c3ncnc4[nH]ccc34)CC[C@H]2CO)c1)Nc1ccccc1N1CCCC1.O=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33N7O2.C17H17N3O4.C6H4ClN3/c37-18-21-11-15-36(28-23-10-12-30-27(23)31-19-32-28)17-24(21)20-6-5-7-22(16-20)33-29(38)34-25-8-1-2-9-26(25)35-13-3-4-14-35;21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19;7-5-4-1-2-8-6(4)10-3-9-5/h1-2,5-10,12,16,19,21,24,37H,3-4,11,13-15,17-18H2,(H,30,31,32)(H2,33,34,38);1-2,5-10H,3-4,11-12H2,(H,18,21);1-3H,(H,8,9,10)/t21-,24+;;/m0../s1
InChIKeyLCOAEHNSKPEPCA-XPILPSHQSA-N
MW992.54 g/mol
LogP10.22
Rot. Bonds10

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate (PubChem CID 159311094) has the molecular formula C52H54ClN13O6 and a molecular weight of 992.54 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
PubChem CID159311094
Molecular FormulaC52H54ClN13O6
Molecular Weight992.54 g/mol
Exact Mass991.40
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate
SMILESClc1ncnc2[nH]ccc12.O=C(Nc1cccc([C@H]2CN(c3ncnc4[nH]ccc34)CC[C@H]2CO)c1)Nc1ccccc1N1CCCC1.O=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33N7O2.C17H17N3O4.C6H4ClN3/c37-18-21-11-15-36(28-23-10-12-30-27(23)31-19-32-28)17-24(21)20-6-5-7-22(16-20)33-29(38)34-25-8-1-2-9-26(25)35-13-3-4-14-35;21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19;7-5-4-1-2-8-6(4)10-3-9-5/h1-2,5-10,12,16,19,21,24,37H,3-4,11,13-15,17-18H2,(H,30,31,32)(H2,33,34,38);1-2,5-10H,3-4,11-12H2,(H,18,21);1-3H,(H,8,9,10)/t21-,24+;;/m0../s1
InChIKeyLCOAEHNSKPEPCA-XPILPSHQSA-N
XLogP10.22
TPSA235.69 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500992.54
LogP ≤ 510.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate with MolForge

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Related Compounds

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-nitrophenol;4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)aniline;1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159824200
1-[(3-aminophenyl)methyl]-3-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]urea;(3-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)methanamine;methane;(4-nitrophenyl) N-[(3-methylphenyl)methyl]carbamate;hydrochloride
CID 162005113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate (CID 159311094) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate is Clc1ncnc2[nH]ccc12.O=C(Nc1cccc([C@H]2CN(c3ncnc4[nH]ccc34)CC[C@H]2CO)c1)Nc1ccccc1N1CCCC1.O=C(Nc1ccccc1N1CCCC1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
The InChIKey is LCOAEHNSKPEPCA-XPILPSHQSA-N. The full InChI is InChI=1S/C29H33N7O2.C17H17N3O4.C6H4ClN3/c37-18-21-11-15-36(28-23-10-12-30-27(23)31-19-32-28)17-24(21)20-6-5-7-22(16-20)33-29(38)34-25-8-1-2-9-26(25)35-13-3-4-14-35;21-17(24-14-9-7-13(8-10-14)20(22)23)18-15-5-1-2-6-16(15)19-11-3-4-12-19;7-5-4-1-2-8-6(4)10-3-9-5/h1-2,5-10,12,16,19,21,24,37H,3-4,11,13-15,17-18H2,(H,30,31,32)(H2,33,34,38);1-2,5-10H,3-4,11-12H2,(H,18,21);1-3H,(H,8,9,10)/t21-,24+;;/m0../s1.
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate has a molecular weight of 992.54 g/mol, XLogP of 10.22, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;1-[3-[(3S,4R)-4-(hydroxymethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-(2-pyrrolidin-1-ylphenyl)urea;(4-nitrophenyl) N-(2-pyrrolidin-1-ylphenyl)carbamate is sourced from PubChem (CID 159311094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).