(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide

C21H28N8O2 — CID 129097051

IUPAC(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4c(C)nn(C)c34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C21H28N8O2/c1-12-10-15(31-5)6-7-16(12)23-21(30)28-8-9-29(13(2)11-28)19-18-17(24-20(22)25-19)14(3)26-27(18)4/h6-7,10,13H,8-9,11H2,1-5H3,(H,23,30)(H2,22,24,25)/t13-/m0/s1
InChIKeyNDAABPHZIFIOAY-ZDUSSCGKSA-N
MW424.51 g/mol
LogP2.31
Rot. Bonds3

About (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide

(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 129097051) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID129097051
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4c(C)nn(C)c34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C21H28N8O2/c1-12-10-15(31-5)6-7-16(12)23-21(30)28-8-9-29(13(2)11-28)19-18-17(24-20(22)25-19)14(3)26-27(18)4/h6-7,10,13H,8-9,11H2,1-5H3,(H,23,30)(H2,22,24,25)/t13-/m0/s1
InChIKeyNDAABPHZIFIOAY-ZDUSSCGKSA-N
XLogP2.31
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097013
(3S)-4-(5-amino-2-methylpyrazolo[4,3-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129097020
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444235
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611787
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-[6-(3,3-difluoroazetidin-1-yl)-2-methyl-3-pyridinyl]-3-methylpiperazine-1-carboxamide
CID 129097033
(3S)-3-amino-N-(4-methoxy-2-methylphenyl)piperidine-1-carboxamide
CID 125179914
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
4-amino-N-(4-methoxy-2-methylphenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 66124203

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (CID 129097051) is (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c(C)nn(C)c34)[C@@H](C)C2)c(C)c1.
What is the InChIKey of (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is NDAABPHZIFIOAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-12-10-15(31-5)6-7-16(12)23-21(30)28-8-9-29(13(2)11-28)19-18-17(24-20(22)25-19)14(3)26-27(18)4/h6-7,10,13H,8-9,11H2,1-5H3,(H,23,30)(H2,22,24,25)/t13-/m0/s1.
What are the key properties of (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129097051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).