methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

C24H31FN8O2 — CID 146478679

IUPACmethyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H31FN8O2/c1-15-13-32(24(34)35-4)14-16(2)33(15)23-26-12-19-22(27-23)21(29-28-19)17-5-6-20(18(25)11-17)31-9-7-30(3)8-10-31/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,28,29)/t15-,16+
InChIKeyCXZJXVJPISUKMR-IYBDPMFKSA-N
MW482.56 g/mol
LogP2.58
Rot. Bonds3

About methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate

methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 146478679) has the molecular formula C24H31FN8O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID146478679
Molecular FormulaC24H31FN8O2
Molecular Weight482.56 g/mol
Exact Mass482.26
IUPAC Namemethyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H31FN8O2/c1-15-13-32(24(34)35-4)14-16(2)33(15)23-26-12-19-22(27-23)21(29-28-19)17-5-6-20(18(25)11-17)31-9-7-30(3)8-10-31/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,28,29)/t15-,16+
InChIKeyCXZJXVJPISUKMR-IYBDPMFKSA-N
XLogP2.58
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 146478679) is methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)c(F)c4)c3n2)[C@@H](C)C1.
What is the InChIKey of methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is CXZJXVJPISUKMR-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H31FN8O2/c1-15-13-32(24(34)35-4)14-16(2)33(15)23-26-12-19-22(27-23)21(29-28-19)17-5-6-20(18(25)11-17)31-9-7-30(3)8-10-31/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,28,29)/t15-,16+.
What are the key properties of methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate?
methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 482.56 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-4-[3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146478679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).