7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C26H31N7O3 — CID 67354854

IUPAC7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4C[C@H]5O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C26H31N7O3/c1-31(2)25(36)20-10-16-13-28-26(30-23(16)33(20)18-5-3-4-6-18)29-22-8-7-15(12-27-22)24(35)32-14-17-9-19(32)11-21(17)34/h7-8,10,12-13,17-19,21,34H,3-6,9,11,14H2,1-2H3,(H,27,28,29,30)/t17-,19-,21+/m0/s1
InChIKeyDGHUARQKUGEORR-HFSMHLIXSA-N
MW489.58 g/mol
LogP2.98
Rot. Bonds5

About 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67354854) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67354854
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4C[C@H]5O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C26H31N7O3/c1-31(2)25(36)20-10-16-13-28-26(30-23(16)33(20)18-5-3-4-6-18)29-22-8-7-15(12-27-22)24(35)32-14-17-9-19(32)11-21(17)34/h7-8,10,12-13,17-19,21,34H,3-6,9,11,14H2,1-2H3,(H,27,28,29,30)/t17-,19-,21+/m0/s1
InChIKeyDGHUARQKUGEORR-HFSMHLIXSA-N
XLogP2.98
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67354854) is 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4C[C@H]5O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DGHUARQKUGEORR-HFSMHLIXSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-31(2)25(36)20-10-16-13-28-26(30-23(16)33(20)18-5-3-4-6-18)29-22-8-7-15(12-27-22)24(35)32-14-17-9-19(32)11-21(17)34/h7-8,10,12-13,17-19,21,34H,3-6,9,11,14H2,1-2H3,(H,27,28,29,30)/t17-,19-,21+/m0/s1.
What are the key properties of 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[(1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67354854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).