[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone

C23H29N9O — CID 122341014

IUPAC[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)n1
InChIInChI=1S/C23H29N9O/c1-18-25-21(29-10-8-28(2)9-11-29)16-22(26-18)30-12-14-31(15-13-30)23(33)20-17-24-32(27-20)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3
InChIKeySAHFVFOHZZCQOC-UHFFFAOYSA-N
MW447.55 g/mol
LogP1.08
Rot. Bonds4

About [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone

[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 122341014) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID122341014
Molecular FormulaC23H29N9O
Molecular Weight447.55 g/mol
Exact Mass447.25
IUPAC Name[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)n1
InChIInChI=1S/C23H29N9O/c1-18-25-21(29-10-8-28(2)9-11-29)16-22(26-18)30-12-14-31(15-13-30)23(33)20-17-24-32(27-20)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3
InChIKeySAHFVFOHZZCQOC-UHFFFAOYSA-N
XLogP1.08
TPSA86.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367040
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109366887
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122339956
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 122340982
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 122341062
[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 122334029
[4-(3-chlorophenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51176610
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51174933
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109366897
(2-phenyltriazol-4-yl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344085
(2-iodophenyl)-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341241
(4-methylpiperazin-1-yl)-[5-(4-phenylpiperazin-1-yl)pyrazin-2-yl]methanone
CID 109278105

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 122341014) is [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)n1.
What is the InChIKey of [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is SAHFVFOHZZCQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O/c1-18-25-21(29-10-8-28(2)9-11-29)16-22(26-18)30-12-14-31(15-13-30)23(33)20-17-24-32(27-20)19-6-4-3-5-7-19/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 447.55 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 122341014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).