[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone

C36H41Cl2FN8O — CID 58263739

IUPAC[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CCC(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C36H41Cl2FN8O/c37-28-9-8-25(21-29(28)38)31-32(30-12-18-42-36(44-30)43-26-5-2-1-3-6-26)47(34(45-31)24-10-16-40-17-11-24)22-23-13-19-46(20-14-23)35(48)27-7-4-15-41-33(27)39/h4,7-9,12,15,18,21,23-24,26,40H,1-3,5-6,10-11,13-14,16-17,19-20,22H2,(H,42,43,44)
InChIKeyWCCZBXSZBDBNOP-UHFFFAOYSA-N
MW691.68 g/mol
LogP7.61
Rot. Bonds8

About [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone

[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone (PubChem CID 58263739) has the molecular formula C36H41Cl2FN8O and a molecular weight of 691.68 g/mol. Its IUPAC name is [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
PubChem CID58263739
Molecular FormulaC36H41Cl2FN8O
Molecular Weight691.68 g/mol
Exact Mass690.28
IUPAC Name[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CCC(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CC1
InChIInChI=1S/C36H41Cl2FN8O/c37-28-9-8-25(21-29(28)38)31-32(30-12-18-42-36(44-30)43-26-5-2-1-3-6-26)47(34(45-31)24-10-16-40-17-11-24)22-23-13-19-46(20-14-23)35(48)27-7-4-15-41-33(27)39/h4,7-9,12,15,18,21,23-24,26,40H,1-3,5-6,10-11,13-14,16-17,19-20,22H2,(H,42,43,44)
InChIKeyWCCZBXSZBDBNOP-UHFFFAOYSA-N
XLogP7.61
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.68
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The IUPAC name of [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone (CID 58263739) is [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone is O=C(c1cccnc1F)N1CCC(Cn2c(C3CCNCC3)nc(-c3ccc(Cl)c(Cl)c3)c2-c2ccnc(NC3CCCCC3)n2)CC1.
What is the InChIKey of [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
The InChIKey is WCCZBXSZBDBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2FN8O/c37-28-9-8-25(21-29(28)38)31-32(30-12-18-42-36(44-30)43-26-5-2-1-3-6-26)47(34(45-31)24-10-16-40-17-11-24)22-23-13-19-46(20-14-23)35(48)27-7-4-15-41-33(27)39/h4,7-9,12,15,18,21,23-24,26,40H,1-3,5-6,10-11,13-14,16-17,19-20,22H2,(H,42,43,44).
What are the key properties of [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone?
[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone has a molecular weight of 691.68 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-4-(3,4-dichlorophenyl)-2-piperidin-4-ylimidazol-1-yl]methyl]piperidin-1-yl]-(2-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 58263739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).