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

C20H26N8O2 — CID 129097013

IUPAC(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4cnn(C)c34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-15(12)24-20(29)27-7-8-28(13(2)11-27)18-17-16(10-22-26(17)3)23-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,24,29)(H2,21,23,25)/t13-/m0/s1
InChIKeyIECQVNKTZXCAEN-ZDUSSCGKSA-N
MW410.48 g/mol
LogP2.01
Rot. Bonds3

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

(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (PubChem CID 129097013) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
PubChem CID129097013
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc(N)nc4cnn(C)c34)[C@@H](C)C2)c(C)c1
InChIInChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-15(12)24-20(29)27-7-8-28(13(2)11-27)18-17-16(10-22-26(17)3)23-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,24,29)(H2,21,23,25)/t13-/m0/s1
InChIKeyIECQVNKTZXCAEN-ZDUSSCGKSA-N
XLogP2.01
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-4-(5-amino-1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 129097051
(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)-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)-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-(2-amino-5-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)piperazine-1-carboxamide
CID 118611764

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide (CID 129097013) is (3S)-4-(5-amino-1-methylpyrazolo[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-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc(N)nc4cnn(C)c34)[C@@H](C)C2)c(C)c1.
What is the InChIKey of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
The InChIKey is IECQVNKTZXCAEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-12-9-14(30-4)5-6-15(12)24-20(29)27-7-8-28(13(2)11-27)18-17-16(10-22-26(17)3)23-19(21)25-18/h5-6,9-10,13H,7-8,11H2,1-4H3,(H,24,29)(H2,21,23,25)/t13-/m0/s1.
What are the key properties of (3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide?
(3S)-4-(5-amino-1-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 2.01, 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-methylpyrazolo[4,5-d]pyrimidin-7-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129097013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).