N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C27H35N7O3 — CID 126683938

About N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 126683938) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• PubChem CID: 126683938
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
• SMILES: NC1CCC[C@@H]1NC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1
• InChI: InChI=1S/C27H35N7O3/c28-21-6-1-7-22(21)31-26(35)23-14-24(33-27(32-23)37-16-18-4-3-13-36-18)34-11-8-17(9-12-34)20-15-30-25-19(20)5-2-10-29-25/h2,5,10,14-15,17-18,21-22H,1,3-4,6-9,11-13,16,28H2,(H,29,30)(H,31,35)/t18-,21?,22+/m1/s1
• InChIKey: VJVRALKQVMYUSU-BYHNSMNUSA-N
• XLogP: 2.90
• TPSA: 131.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The IUPAC name of N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 126683938) is N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The canonical SMILES for N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is NC1CCC[C@@H]1NC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1.

What is the InChIKey of N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

The InChIKey is VJVRALKQVMYUSU-BYHNSMNUSA-N. The full InChI is InChI=1S/C27H35N7O3/c28-21-6-1-7-22(21)31-26(35)23-14-24(33-27(32-23)37-16-18-4-3-13-36-18)34-11-8-17(9-12-34)20-15-30-25-19(20)5-2-10-29-25/h2,5,10,14-15,17-18,21-22H,1,3-4,6-9,11-13,16,28H2,(H,29,30)(H,31,35)/t18-,21?,22+/m1/s1.

What are the key properties of N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?

N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-aminocyclopentyl]-2-[[(2R)-oxolan-2-yl]methoxy]-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126683938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).