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

C24H32N8O2 — CID 146478708

IUPACmethyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H32N8O2/c1-16-14-31(24(33)34-4)15-17(2)32(16)23-25-13-20-22(26-23)21(28-27-20)18-5-7-19(8-6-18)30-11-9-29(3)10-12-30/h5-8,13,16-17H,9-12,14-15H2,1-4H3,(H,27,28)/t16-,17+
InChIKeyMXDCACLUETVZNL-CALCHBBNSA-N
MW464.57 g/mol
LogP2.44
Rot. Bonds3

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

methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 146478708) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID146478708
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Namemethyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C24H32N8O2/c1-16-14-31(24(33)34-4)15-17(2)32(16)23-25-13-20-22(26-23)21(28-27-20)18-5-7-19(8-6-18)30-11-9-29(3)10-12-30/h5-8,13,16-17H,9-12,14-15H2,1-4H3,(H,27,28)/t16-,17+
InChIKeyMXDCACLUETVZNL-CALCHBBNSA-N
XLogP2.44
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate (CID 146478708) is methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-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-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-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)cc4)c3n2)[C@@H](C)C1.
What is the InChIKey of methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is MXDCACLUETVZNL-CALCHBBNSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-16-14-31(24(33)34-4)15-17(2)32(16)23-25-13-20-22(26-23)21(28-27-20)18-5-7-19(8-6-18)30-11-9-29(3)10-12-30/h5-8,13,16-17H,9-12,14-15H2,1-4H3,(H,27,28)/t16-,17+.
What are the key properties of methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate?
methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-3,5-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146478708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).