7-cycloheptyl-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

C29H38N8O3 — CID 67357178

IUPAC7-cycloheptyl-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)nc2n1C1CCCCCC1
InChIInChI=1S/C29H38N8O3/c1-35(2)28(40)23-11-19-15-32-29(34-26(19)37(23)22-7-5-3-4-6-8-22)33-24-10-9-18(14-31-24)27(39)36-16-20-12-30-13-21(17-36)25(20)38/h9-11,14-15,20-22,25,30,38H,3-8,12-13,16-17H2,1-2H3,(H,31,32,33,34)/t20-,21+,25?
InChIKeyGYRXBFNBHPDFOA-KEVCNVLYSA-N
MW546.68 g/mol
LogP2.82
Rot. Bonds5

About 7-cycloheptyl-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-cycloheptyl-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 67357178) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 7-cycloheptyl-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-cycloheptyl-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 CID67357178
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name7-cycloheptyl-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)nc2n1C1CCCCCC1
InChIInChI=1S/C29H38N8O3/c1-35(2)28(40)23-11-19-15-32-29(34-26(19)37(23)22-7-5-3-4-6-8-22)33-24-10-9-18(14-31-24)27(39)36-16-20-12-30-13-21(17-36)25(20)38/h9-11,14-15,20-22,25,30,38H,3-8,12-13,16-17H2,1-2H3,(H,31,32,33,34)/t20-,21+,25?
InChIKeyGYRXBFNBHPDFOA-KEVCNVLYSA-N
XLogP2.82
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cycloheptyl-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-cycloheptyl-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 67357178) is 7-cycloheptyl-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-cycloheptyl-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-cycloheptyl-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)nc2n1C1CCCCCC1.
What is the InChIKey of 7-cycloheptyl-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 GYRXBFNBHPDFOA-KEVCNVLYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-35(2)28(40)23-11-19-15-32-29(34-26(19)37(23)22-7-5-3-4-6-8-22)33-24-10-9-18(14-31-24)27(39)36-16-20-12-30-13-21(17-36)25(20)38/h9-11,14-15,20-22,25,30,38H,3-8,12-13,16-17H2,1-2H3,(H,31,32,33,34)/t20-,21+,25?.
What are the key properties of 7-cycloheptyl-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-cycloheptyl-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 546.68 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cycloheptyl-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 67357178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).