1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone

C27H29N7O — CID 5329429

IUPAC1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(C)cc(Nc3nccc(-n4ccnc4-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C27H29N7O/c1-20-16-22(19-32-12-14-33(15-13-32)21(2)35)18-24(17-20)30-27-29-9-8-25(31-27)34-11-10-28-26(34)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,29,30,31)
InChIKeyDSBLOQJREHHYBA-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.05
Rot. Bonds6

About 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 5329429) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID5329429
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(C)cc(Nc3nccc(-n4ccnc4-c4ccccc4)n3)c2)CC1
InChIInChI=1S/C27H29N7O/c1-20-16-22(19-32-12-14-33(15-13-32)21(2)35)18-24(17-20)30-27-29-9-8-25(31-27)34-11-10-28-26(34)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,29,30,31)
InChIKeyDSBLOQJREHHYBA-UHFFFAOYSA-N
XLogP4.05
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

L-790070
CID 9806182
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
1H-Pyrrolo(3,2-c)pyridine-1-acetamide, 4-(2-methyl-4-pyridinyl)-N-(5-(2-pyrazinyl)-2-pyridinyl)-
CID 121280694
N-(3,5-dimethylphenyl)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
CID 137701509
N-(3,5-dimethylphenyl)-4-(2-phenyl-1H-imidazol-1-yl)pyrimidin-2-amine
CID 5329417
N-(2,6-Dimethylphenyl)-5-phenylimidazo[1,5-a]pyrazin-8-amine
CID 44422489
Vevorisertib
CID 71138858
Imidazopyridine 12a
CID 5329347
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
Imidazopyridine 18a
CID 5329351
Imidazopyridine 18d
CID 5329354

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone (CID 5329429) is 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(C)cc(Nc3nccc(-n4ccnc4-c4ccccc4)n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DSBLOQJREHHYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-20-16-22(19-32-12-14-33(15-13-32)21(2)35)18-24(17-20)30-27-29-9-8-25(31-27)34-11-10-28-26(34)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 467.58 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-methyl-5-[[4-(2-phenylimidazol-1-yl)pyrimidin-2-yl]amino]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5329429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).