7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

C28H37N9O3 — CID 58315475

IUPAC7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCOCC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H37N9O3/c1-33(2)26(38)23-17-20-18-30-27(32-25(20)37(23)21-5-3-4-6-21)31-24-8-7-22(19-29-24)34-9-11-35(12-10-34)28(39)36-13-15-40-16-14-36/h7-8,17-19,21H,3-6,9-16H2,1-2H3,(H,29,30,31,32)
InChIKeyKOQPLGGYAJCOQR-UHFFFAOYSA-N
MW547.66 g/mol
LogP2.96
Rot. Bonds5

About 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58315475) has the molecular formula C28H37N9O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID58315475
Molecular FormulaC28H37N9O3
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCOCC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C28H37N9O3/c1-33(2)26(38)23-17-20-18-30-27(32-25(20)37(23)21-5-3-4-6-21)31-24-8-7-22(19-29-24)34-9-11-35(12-10-34)28(39)36-13-15-40-16-14-36/h7-8,17-19,21H,3-6,9-16H2,1-2H3,(H,29,30,31,32)
InChIKeyKOQPLGGYAJCOQR-UHFFFAOYSA-N
XLogP2.96
TPSA111.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 58315475) is 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)N5CCOCC5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is KOQPLGGYAJCOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3/c1-33(2)26(38)23-17-20-18-30-27(32-25(20)37(23)21-5-3-4-6-21)31-24-8-7-22(19-29-24)34-9-11-35(12-10-34)28(39)36-13-15-40-16-14-36/h7-8,17-19,21H,3-6,9-16H2,1-2H3,(H,29,30,31,32).
What are the key properties of 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-N,N-dimethyl-2-[[5-[4-(morpholine-4-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58315475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).