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

C32H34ClN9O3 — CID 89420849

IUPAC5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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)N(C)C)nc3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C32H34ClN9O3/c1-8-45-28-21(13-22(33)17(2)25(28)19-9-11-23(35-14-19)31(43)40(4)5)18(3)42-30-26(29(34)37-16-38-30)27(39-42)20-10-12-24(36-15-20)32(44)41(6)7/h9-16,18H,8H2,1-7H3,(H2,34,37,38)
InChIKeyDBQHZDZAOVUZFR-UHFFFAOYSA-N
MW628.14 g/mol
LogP4.91
Rot. Bonds8

About 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 89420849) has the molecular formula C32H34ClN9O3 and a molecular weight of 628.14 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID89420849
Molecular FormulaC32H34ClN9O3
Molecular Weight628.14 g/mol
Exact Mass627.25
IUPAC Name5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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)N(C)C)nc3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C32H34ClN9O3/c1-8-45-28-21(13-22(33)17(2)25(28)19-9-11-23(35-14-19)31(43)40(4)5)18(3)42-30-26(29(34)37-16-38-30)27(39-42)20-10-12-24(36-15-20)32(44)41(6)7/h9-16,18H,8H2,1-7H3,(H2,34,37,38)
InChIKeyDBQHZDZAOVUZFR-UHFFFAOYSA-N
XLogP4.91
TPSA145.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.14
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 89420849) is 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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)N(C)C)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-(dimethylcarbamoyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is DBQHZDZAOVUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN9O3/c1-8-45-28-21(13-22(33)17(2)25(28)19-9-11-23(35-14-19)31(43)40(4)5)18(3)42-30-26(29(34)37-16-38-30)27(39-42)20-10-12-24(36-15-20)32(44)41(6)7/h9-16,18H,8H2,1-7H3,(H2,34,37,38).
What are the key properties of 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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 628.14 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[4-amino-3-[6-(dimethylcarbamoyl)-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 89420849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).