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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(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
SMILESNC1CCC[C@@H]1NC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1
InChIInChI=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
InChIKeyVJVRALKQVMYUSU-BYHNSMNUSA-N
MW505.62 g/mol
LogP2.90
Rot. Bonds7

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 NameN-[(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 CID126683938
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC NameN-[(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
SMILESNC1CCC[C@@H]1NC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(OC[C@H]2CCCO2)n1
InChIInChI=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
InChIKeyVJVRALKQVMYUSU-BYHNSMNUSA-N
XLogP2.90
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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).

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