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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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).