5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C31H32ClN9O3 — CID 71510903

IUPAC5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2nc(-c3ccc(C(=O)NC)nc3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C31H32ClN9O3/c1-7-44-27-20(12-21(32)16(2)24(27)18-8-11-23(36-13-18)31(43)40(5)6)17(3)41-29-25(28(33)37-15-38-29)26(39-41)19-9-10-22(35-14-19)30(42)34-4/h8-15,17H,7H2,1-6H3,(H,34,42)(H2,33,37,38)
InChIKeyONVRGXQBLJXQAQ-UHFFFAOYSA-N
MW614.11 g/mol
LogP4.56
Rot. Bonds8

About 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 71510903) has the molecular formula C31H32ClN9O3 and a molecular weight of 614.11 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID71510903
Molecular FormulaC31H32ClN9O3
Molecular Weight614.11 g/mol
Exact Mass613.23
IUPAC Name5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2nc(-c3ccc(C(=O)NC)nc3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C31H32ClN9O3/c1-7-44-27-20(12-21(32)16(2)24(27)18-8-11-23(36-13-18)31(43)40(5)6)17(3)41-29-25(28(33)37-15-38-29)26(39-41)19-9-10-22(35-14-19)30(42)34-4/h8-15,17H,7H2,1-6H3,(H,34,42)(H2,33,37,38)
InChIKeyONVRGXQBLJXQAQ-UHFFFAOYSA-N
XLogP4.56
TPSA154.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.11
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide 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 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 71510903) is 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(-c3ccc(C(=O)NC)nc3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is ONVRGXQBLJXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN9O3/c1-7-44-27-20(12-21(32)16(2)24(27)18-8-11-23(36-13-18)31(43)40(5)6)17(3)41-29-25(28(33)37-15-38-29)26(39-41)19-9-10-22(35-14-19)30(42)34-4/h8-15,17H,7H2,1-6H3,(H,34,42)(H2,33,37,38).
What are the key properties of 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 614.11 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[4-amino-3-[6-(methylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 71510903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).