N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide

C22H27N7O — CID 122357159

IUPACN-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C22H27N7O/c1-15-20(16(2)24-22(23-15)29-12-10-27(3)11-13-29)25-21(30)19-14-18(26-28(19)4)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,25,30)
InChIKeyPUSZARAEHUTBIE-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.50
Rot. Bonds4

About N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 122357159) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID122357159
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cc(-c2ccccc2)nn1C
InChIInChI=1S/C22H27N7O/c1-15-20(16(2)24-22(23-15)29-12-10-27(3)11-13-29)25-21(30)19-14-18(26-28(19)4)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,25,30)
InChIKeyPUSZARAEHUTBIE-UHFFFAOYSA-N
XLogP2.50
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 122357159) is N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide is Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cc(-c2ccccc2)nn1C.
What is the InChIKey of N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is PUSZARAEHUTBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-15-20(16(2)24-22(23-15)29-12-10-27(3)11-13-29)25-21(30)19-14-18(26-28(19)4)17-8-6-5-7-9-17/h5-9,14H,10-13H2,1-4H3,(H,25,30).
What are the key properties of N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 122357159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).