7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C27H34N8O3 — CID 67379452

IUPAC7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CNC[C@@H](C4)C5O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C27H34N8O3/c1-33(2)26(38)21-9-17-13-30-27(32-24(17)35(21)20-5-3-4-6-20)31-22-8-7-16(12-29-22)25(37)34-14-18-10-28-11-19(15-34)23(18)36/h7-9,12-13,18-20,23,28,36H,3-6,10-11,14-15H2,1-2H3,(H,29,30,31,32)/t18-,19+,23?
InChIKeyGIGBBCAIXDPDLD-LIMIJEPZSA-N
MW518.62 g/mol
LogP2.04
Rot. Bonds5

About 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67379452) has the molecular formula C27H34N8O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67379452
Molecular FormulaC27H34N8O3
Molecular Weight518.62 g/mol
Exact Mass518.28
IUPAC Name7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5CNC[C@@H](C4)C5O)cn3)nc2n1C1CCCC1
InChIInChI=1S/C27H34N8O3/c1-33(2)26(38)21-9-17-13-30-27(32-24(17)35(21)20-5-3-4-6-20)31-22-8-7-16(12-29-22)25(37)34-14-18-10-28-11-19(15-34)23(18)36/h7-9,12-13,18-20,23,28,36H,3-6,10-11,14-15H2,1-2H3,(H,29,30,31,32)/t18-,19+,23?
InChIKeyGIGBBCAIXDPDLD-LIMIJEPZSA-N
XLogP2.04
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67379452) is 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-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]5CNC[C@@H](C4)C5O)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GIGBBCAIXDPDLD-LIMIJEPZSA-N. The full InChI is InChI=1S/C27H34N8O3/c1-33(2)26(38)21-9-17-13-30-27(32-24(17)35(21)20-5-3-4-6-20)31-22-8-7-16(12-29-22)25(37)34-14-18-10-28-11-19(15-34)23(18)36/h7-9,12-13,18-20,23,28,36H,3-6,10-11,14-15H2,1-2H3,(H,29,30,31,32)/t18-,19+,23?.
What are the key properties of 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[(1R,5S)-9-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67379452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).