methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

C23H31N9O2 — CID 146478812

IUPACmethyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/t15-,16+
InChIKeySCHRCCHASZMVAB-IYBDPMFKSA-N
MW465.56 g/mol
LogP1.83
Rot. Bonds3

About methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate

methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 146478812) has the molecular formula C23H31N9O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID146478812
Molecular FormulaC23H31N9O2
Molecular Weight465.56 g/mol
Exact Mass465.26
IUPAC Namemethyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/t15-,16+
InChIKeySCHRCCHASZMVAB-IYBDPMFKSA-N
XLogP1.83
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 71555247
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1-(Propan-2-Yl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278566
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278567
1-[4-[3-[4-Amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperazin-1-yl]ethanone
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N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11238677
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-(pyridin-4-ylmethyl)imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478841
N-[2-(7-methyl-1H-indazol-5-yl)-1-[1-[(2-methyl-4-pyridinyl)methyl]imidazol-2-yl]ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11478962

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (CID 146478812) is methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is COC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN(C)CC5)nc4)c3n2)[C@@H](C)C1.
What is the InChIKey of methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is SCHRCCHASZMVAB-IYBDPMFKSA-N. The full InChI is InChI=1S/C23H31N9O2/c1-15-13-31(23(33)34-4)14-16(2)32(15)22-25-12-18-21(26-22)20(28-27-18)17-5-6-19(24-11-17)30-9-7-29(3)8-10-30/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3,(H,27,28)/t15-,16+.
What are the key properties of methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 465.56 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146478812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).