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

C28H29F3N8O — CID 156634868

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

7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 156634868) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 156634868
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: O=C(Nc1ccccc1C(F)(F)F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C28H29F3N8O/c29-28(30,31)21-7-3-4-8-22(21)35-26(40)23-15-18-16-34-27(37-25(18)39(23)19-5-1-2-6-19)36-24-10-9-20(17-33-24)38-13-11-32-12-14-38/h3-4,7-10,15-17,19,32H,1-2,5-6,11-14H2,(H,35,40)(H,33,34,36,37)
• InChIKey: MIJGGHANRDZXTD-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 156634868) is 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is MIJGGHANRDZXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c29-28(30,31)21-7-3-4-8-22(21)35-26(40)23-15-18-16-34-27(37-25(18)39(23)19-5-1-2-6-19)36-24-10-9-20(17-33-24)38-13-11-32-12-14-38/h3-4,7-10,15-17,19,32H,1-2,5-6,11-14H2,(H,35,40)(H,33,34,36,37).

What are the key properties of 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide?

7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 550.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-N-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 156634868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).