7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H38N8O3 — CID 67355994

IUPAC7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(CO)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C29H38N8O3/c1-18(17-38)36-22-9-10-23(36)16-35(15-22)27(39)19-8-11-25(30-13-19)32-29-31-14-20-12-24(28(40)34(2)3)37(26(20)33-29)21-6-4-5-7-21/h8,11-14,18,21-23,38H,4-7,9-10,15-17H2,1-3H3,(H,30,31,32,33)
InChIKeyOEACICXLKCZAIY-UHFFFAOYSA-N
MW546.68 g/mol
LogP3.06
Rot. Bonds7

About 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67355994) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID67355994
Molecular FormulaC29H38N8O3
Molecular Weight546.68 g/mol
Exact Mass546.31
IUPAC Name7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(CO)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C29H38N8O3/c1-18(17-38)36-22-9-10-23(36)16-35(15-22)27(39)19-8-11-25(30-13-19)32-29-31-14-20-12-24(28(40)34(2)3)37(26(20)33-29)21-6-4-5-7-21/h8,11-14,18,21-23,38H,4-7,9-10,15-17H2,1-3H3,(H,30,31,32,33)
InChIKeyOEACICXLKCZAIY-UHFFFAOYSA-N
XLogP3.06
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 67355994) is 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(CO)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)N(C)C)n(C5CCCC5)c4n3)nc1)C2.
What is the InChIKey of 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OEACICXLKCZAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-18(17-38)36-22-9-10-23(36)16-35(15-22)27(39)19-8-11-25(30-13-19)32-29-31-14-20-12-24(28(40)34(2)3)37(26(20)33-29)21-6-4-5-7-21/h8,11-14,18,21-23,38H,4-7,9-10,15-17H2,1-3H3,(H,30,31,32,33).
What are the key properties of 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-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 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[8-(1-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67355994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).