4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

C23H24ClN7O2 — CID 71508937

IUPAC4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
InChIInChI=1S/C23H24ClN7O2/c1-12-17(24)9-15(13(2)31-22-16(10-29-31)21(25)27-11-28-22)20(33-5)19(12)14-6-7-26-18(8-14)23(32)30(3)4/h6-11,13H,1-5H3,(H2,25,27,28)
InChIKeyKPNNLKLNEVRVPW-UHFFFAOYSA-N
MW465.95 g/mol
LogP3.75
Rot. Bonds5

About 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide

4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 71508937) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID71508937
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1
InChIInChI=1S/C23H24ClN7O2/c1-12-17(24)9-15(13(2)31-22-16(10-29-31)21(25)27-11-28-22)20(33-5)19(12)14-6-7-26-18(8-14)23(32)30(3)4/h6-11,13H,1-5H3,(H2,25,27,28)
InChIKeyKPNNLKLNEVRVPW-UHFFFAOYSA-N
XLogP3.75
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide (CID 71508937) is 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is COc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1.
What is the InChIKey of 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is KPNNLKLNEVRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-12-17(24)9-15(13(2)31-22-16(10-29-31)21(25)27-11-28-22)20(33-5)19(12)14-6-7-26-18(8-14)23(32)30(3)4/h6-11,13H,1-5H3,(H2,25,27,28).
What are the key properties of 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide?
4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 465.95 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 71508937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).