[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

C28H31N7O — CID 67037243

IUPAC[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)n1C(C)C
InChIInChI=1S/C28H31N7O/c1-20(2)35-21(3)30-19-26(35)25-13-14-29-28(32-25)31-23-11-9-22(10-12-23)27(36)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3,(H,29,31,32)
InChIKeyCAYKTDBUALTQDN-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.94
Rot. Bonds6

About [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 67037243) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID67037243
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)n1C(C)C
InChIInChI=1S/C28H31N7O/c1-20(2)35-21(3)30-19-26(35)25-13-14-29-28(32-25)31-23-11-9-22(10-12-23)27(36)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3,(H,29,31,32)
InChIKeyCAYKTDBUALTQDN-UHFFFAOYSA-N
XLogP4.94
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-methylphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037350
[4-(4-hydroxyphenyl)piperazin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037100
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 154486131
N-cyclopropyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563066
[2-chloro-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037223
(2R)-2-hydroxy-1-[4-[6-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]propan-1-one
CID 68976081
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 67037204
[4-[[4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 16665954
lithium 5-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]pyridine-2-carboxylate
CID 68974264

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone (CID 67037243) is [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3)n2)n1C(C)C.
What is the InChIKey of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is CAYKTDBUALTQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O/c1-20(2)35-21(3)30-19-26(35)25-13-14-29-28(32-25)31-23-11-9-22(10-12-23)27(36)34-17-15-33(16-18-34)24-7-5-4-6-8-24/h4-14,19-20H,15-18H2,1-3H3,(H,29,31,32).
What are the key properties of [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone?
[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 481.60 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 67037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).