4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile

C28H29FN6O — CID 171744003

IUPAC4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile
SMILESCC1CN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(C#N)cc3)n2)CC(C)N1
InChIInChI=1S/C28H29FN6O/c1-17-15-35(16-18(2)32-17)28(36)26-11-23(33-27(34-26)21-5-3-19(13-30)4-6-21)14-31-25-12-24(25)20-7-9-22(29)10-8-20/h3-11,17-18,24-25,31-32H,12,14-16H2,1-2H3/t17?,18?,24-,25+/m0/s1
InChIKeyOPUINZXQMCEQEV-QNXMCKPUSA-N
MW484.58 g/mol
LogP3.62
Rot. Bonds6

About 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile

4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile (PubChem CID 171744003) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile
PubChem CID171744003
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile
SMILESCC1CN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(C#N)cc3)n2)CC(C)N1
InChIInChI=1S/C28H29FN6O/c1-17-15-35(16-18(2)32-17)28(36)26-11-23(33-27(34-26)21-5-3-19(13-30)4-6-21)14-31-25-12-24(25)20-7-9-22(29)10-8-20/h3-11,17-18,24-25,31-32H,12,14-16H2,1-2H3/t17?,18?,24-,25+/m0/s1
InChIKeyOPUINZXQMCEQEV-QNXMCKPUSA-N
XLogP3.62
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile (CID 171744003) is 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile is CC1CN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(C#N)cc3)n2)CC(C)N1.
What is the InChIKey of 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile?
The InChIKey is OPUINZXQMCEQEV-QNXMCKPUSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-17-15-35(16-18(2)32-17)28(36)26-11-23(33-27(34-26)21-5-3-19(13-30)4-6-21)14-31-25-12-24(25)20-7-9-22(29)10-8-20/h3-11,17-18,24-25,31-32H,12,14-16H2,1-2H3/t17?,18?,24-,25+/m0/s1.
What are the key properties of 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile?
4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile has a molecular weight of 484.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,5-dimethylpiperazine-1-carbonyl)-6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 171744003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).