2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C29H36N8O4 — CID 118205699

IUPAC2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)[C@@H](N)C(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C29H36N8O4/c1-16(2)24(30)27(39)36-20-8-9-21(36)15-35(14-20)26(38)17-7-10-23(31-12-17)33-29-32-13-18-11-22(28(40)41)37(25(18)34-29)19-5-3-4-6-19/h7,10-13,16,19-21,24H,3-6,8-9,14-15,30H2,1-2H3,(H,40,41)(H,31,32,33,34)/t20?,21?,24-/m1/s1
InChIKeyGDXXYJGNGWMBOA-SLXFGWRHSA-N
MW560.66 g/mol
LogP3.18
Rot. Bonds7

About 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 118205699) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID118205699
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)[C@@H](N)C(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2
InChIInChI=1S/C29H36N8O4/c1-16(2)24(30)27(39)36-20-8-9-21(36)15-35(14-20)26(38)17-7-10-23(31-12-17)33-29-32-13-18-11-22(28(40)41)37(25(18)34-29)19-5-3-4-6-19/h7,10-13,16,19-21,24H,3-6,8-9,14-15,30H2,1-2H3,(H,40,41)(H,31,32,33,34)/t20?,21?,24-/m1/s1
InChIKeyGDXXYJGNGWMBOA-SLXFGWRHSA-N
XLogP3.18
TPSA159.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 118205699) is 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)[C@@H](N)C(=O)N1C2CCC1CN(C(=O)c1ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc1)C2.
What is the InChIKey of 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GDXXYJGNGWMBOA-SLXFGWRHSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-16(2)24(30)27(39)36-20-8-9-21(36)15-35(14-20)26(38)17-7-10-23(31-12-17)33-29-32-13-18-11-22(28(40)41)37(25(18)34-29)19-5-3-4-6-19/h7,10-13,16,19-21,24H,3-6,8-9,14-15,30H2,1-2H3,(H,40,41)(H,31,32,33,34)/t20?,21?,24-/m1/s1.
What are the key properties of 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 560.66 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118205699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).