[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone

C29H27N7O — CID 108810872

IUPAC[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)c3cnn(-c4ccc5ccccc5n4)c3C)CC2)n1
InChIInChI=1S/C29H27N7O/c1-20-24(19-30-36(20)27-13-12-23-10-6-7-11-25(23)33-27)29(37)35-16-14-34(15-17-35)28-18-26(31-21(2)32-28)22-8-4-3-5-9-22/h3-13,18-19H,14-17H2,1-2H3
InChIKeyAOZGVPXYQQDZKF-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.46
Rot. Bonds4

About [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone

[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone (PubChem CID 108810872) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
PubChem CID108810872
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
SMILESCc1nc(-c2ccccc2)cc(N2CCN(C(=O)c3cnn(-c4ccc5ccccc5n4)c3C)CC2)n1
InChIInChI=1S/C29H27N7O/c1-20-24(19-30-36(20)27-13-12-23-10-6-7-11-25(23)33-27)29(37)35-16-14-34(15-17-35)28-18-26(31-21(2)32-28)22-8-4-3-5-9-22/h3-13,18-19H,14-17H2,1-2H3
InChIKeyAOZGVPXYQQDZKF-UHFFFAOYSA-N
XLogP4.46
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(5-methyl-1-quinolin-2-ylpyrazol-4-yl)-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 108810887
[4-(4-methylquinolin-2-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
CID 108810889
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone
CID 108810847
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108736867
(4-ethoxyphenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759809
3-hydroxy-2-[(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 108801795
1'-(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810861
phenyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 23879424
(5-methyl-1-phenylpyrazol-4-yl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122339713
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone?
The IUPAC name of [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone (CID 108810872) is [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone is Cc1nc(-c2ccccc2)cc(N2CCN(C(=O)c3cnn(-c4ccc5ccccc5n4)c3C)CC2)n1.
What is the InChIKey of [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone?
The InChIKey is AOZGVPXYQQDZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-20-24(19-30-36(20)27-13-12-23-10-6-7-11-25(23)33-27)29(37)35-16-14-34(15-17-35)28-18-26(31-21(2)32-28)22-8-4-3-5-9-22/h3-13,18-19H,14-17H2,1-2H3.
What are the key properties of [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone?
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone has a molecular weight of 489.58 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-quinolin-2-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 108810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).