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

C29H32ClN9O3 — CID 139554948

IUPAC5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2nc(-c3ccn(CCO)n3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C29H32ClN9O3/c1-6-42-26-19(13-20(30)16(2)23(26)18-7-8-22(32-14-18)29(41)37(4)5)17(3)39-28-24(27(31)33-15-34-28)25(36-39)21-9-10-38(35-21)11-12-40/h7-10,13-15,17,40H,6,11-12H2,1-5H3,(H2,31,33,34)
InChIKeyIEAJMAZLWKNZHJ-UHFFFAOYSA-N
MW590.09 g/mol
LogP4.00
Rot. Bonds9

About 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 139554948) has the molecular formula C29H32ClN9O3 and a molecular weight of 590.09 g/mol. Its IUPAC name is 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID139554948
Molecular FormulaC29H32ClN9O3
Molecular Weight590.09 g/mol
Exact Mass589.23
IUPAC Name5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCCOc1c(C(C)n2nc(-c3ccn(CCO)n3)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C29H32ClN9O3/c1-6-42-26-19(13-20(30)16(2)23(26)18-7-8-22(32-14-18)29(41)37(4)5)17(3)39-28-24(27(31)33-15-34-28)25(36-39)21-9-10-38(35-21)11-12-40/h7-10,13-15,17,40H,6,11-12H2,1-5H3,(H2,31,33,34)
InChIKeyIEAJMAZLWKNZHJ-UHFFFAOYSA-N
XLogP4.00
TPSA150.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.09
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 139554948) is 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is CCOc1c(C(C)n2nc(-c3ccn(CCO)n3)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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is IEAJMAZLWKNZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O3/c1-6-42-26-19(13-20(30)16(2)23(26)18-7-8-22(32-14-18)29(41)37(4)5)17(3)39-28-24(27(31)33-15-34-28)25(36-39)21-9-10-38(35-21)11-12-40/h7-10,13-15,17,40H,6,11-12H2,1-5H3,(H2,31,33,34).
What are the key properties of 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]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-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 590.09 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[4-amino-3-[1-(2-hydroxyethyl)pyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 139554948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).