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

C23H29N7O — CID 11316094

IUPAC1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-16(2)30-17(3)25-15-22(30)21-9-10-24-23(27-21)26-19-5-7-20(8-6-19)29-13-11-28(12-14-29)18(4)31/h5-10,15-16H,11-14H2,1-4H3,(H,24,26,27)
InChIKeyYJXDXVFQDXTCIT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.64
Rot. Bonds5

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

1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 11316094) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID11316094
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-16(2)30-17(3)25-15-22(30)21-9-10-24-23(27-21)26-19-5-7-20(8-6-19)29-13-11-28(12-14-29)18(4)31/h5-10,15-16H,11-14H2,1-4H3,(H,24,26,27)
InChIKeyYJXDXVFQDXTCIT-UHFFFAOYSA-N
XLogP3.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
CID 54759842
9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
CID 54760383
9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
CID 54761307
Prostaglandin D synthase (hematopoietic-type) inhibitor F092
CID 134812607
2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
CID 11270500
N-cyclohexyl-4-(imidazo(1,2-a)pyridin-3-yl)-N-methylpyrimidin-2-amine
CID 24801862
N-(3-(1H-imidazol-1-yl)phenyl)-4-(2-pyridinyl)-2-pyrimidinamine
CID 163890
2,4-Disubstituted Pyrimidine 3d
CID 5329429
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 11316094) is 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is YJXDXVFQDXTCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-16(2)30-17(3)25-15-22(30)21-9-10-24-23(27-21)26-19-5-7-20(8-6-19)29-13-11-28(12-14-29)18(4)31/h5-10,15-16H,11-14H2,1-4H3,(H,24,26,27).
What are the key properties of 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 419.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 11316094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).