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

C28H32N8O2 — CID 162646844

IUPAC7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H32N8O2/c1-38-23-8-4-5-20(16-23)32-27(37)24-15-19-17-31-28(34-26(19)36(24)21-6-2-3-7-21)33-25-10-9-22(18-30-25)35-13-11-29-12-14-35/h4-5,8-10,15-18,21,29H,2-3,6-7,11-14H2,1H3,(H,32,37)(H,30,31,33,34)
InChIKeyNMXTWKFAOLSJAL-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.36
Rot. Bonds7

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

7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 162646844) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID162646844
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1
InChIInChI=1S/C28H32N8O2/c1-38-23-8-4-5-20(16-23)32-27(37)24-15-19-17-31-28(34-26(19)36(24)21-6-2-3-7-21)33-25-10-9-22(18-30-25)35-13-11-29-12-14-35/h4-5,8-10,15-18,21,29H,2-3,6-7,11-14H2,1H3,(H,32,37)(H,30,31,33,34)
InChIKeyNMXTWKFAOLSJAL-UHFFFAOYSA-N
XLogP4.36
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 162646844) is 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is COc1cccc(NC(=O)c2cc3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n2C2CCCC2)c1.
What is the InChIKey of 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is NMXTWKFAOLSJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-38-23-8-4-5-20(16-23)32-27(37)24-15-19-17-31-28(34-26(19)36(24)21-6-2-3-7-21)33-25-10-9-22(18-30-25)35-13-11-29-12-14-35/h4-5,8-10,15-18,21,29H,2-3,6-7,11-14H2,1H3,(H,32,37)(H,30,31,33,34).
What are the key properties of 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-N-(3-methoxyphenyl)-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162646844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).