N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C27H29ClN8O — CID 156634873

IUPACN-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C27H29ClN8O/c28-21-7-3-4-8-22(21)32-26(37)23-15-18-16-31-27(34-25(18)36(23)19-5-1-2-6-19)33-24-10-9-20(17-30-24)35-13-11-29-12-14-35/h3-4,7-10,15-17,19,29H,1-2,5-6,11-14H2,(H,32,37)(H,30,31,33,34)
InChIKeyNSRNFWBIWVFHLH-UHFFFAOYSA-N
MW517.04 g/mol
LogP5.00
Rot. Bonds6

About N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 156634873) has the molecular formula C27H29ClN8O and a molecular weight of 517.04 g/mol. Its IUPAC name is N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID156634873
Molecular FormulaC27H29ClN8O
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC NameN-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C27H29ClN8O/c28-21-7-3-4-8-22(21)32-26(37)23-15-18-16-31-27(34-25(18)36(23)19-5-1-2-6-19)33-24-10-9-20(17-30-24)35-13-11-29-12-14-35/h3-4,7-10,15-17,19,29H,1-2,5-6,11-14H2,(H,32,37)(H,30,31,33,34)
InChIKeyNSRNFWBIWVFHLH-UHFFFAOYSA-N
XLogP5.00
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.04
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 156634873) is N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccccc1Cl)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NSRNFWBIWVFHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O/c28-21-7-3-4-8-22(21)32-26(37)23-15-18-16-31-27(34-25(18)36(23)19-5-1-2-6-19)33-24-10-9-20(17-30-24)35-13-11-29-12-14-35/h3-4,7-10,15-17,19,29H,1-2,5-6,11-14H2,(H,32,37)(H,30,31,33,34).
What are the key properties of N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 517.04 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 156634873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).