1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide

C34H47FN10O2 — CID 89456350

IUPAC1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
SMILESCNc1nc(-c2cnc(C(=O)N(c3cccc(F)c3)N3CCC(CN)CC3)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1
InChIInChI=1S/C34H47FN10O2/c1-22-11-12-24(32(46)39-26-8-4-3-5-9-26)21-44(22)30-18-28(41-34(37-2)42-30)29-20-38-31(40-29)33(47)45(27-10-6-7-25(35)17-27)43-15-13-23(19-36)14-16-43/h6-7,10,17-18,20,22-24,26H,3-5,8-9,11-16,19,21,36H2,1-2H3,(H,38,40)(H,39,46)(H,37,41,42)
InChIKeyOCULOYUPVMFSKC-UHFFFAOYSA-N
MW646.82 g/mol
LogP4.33
Rot. Bonds9

About 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide

1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide (PubChem CID 89456350) has the molecular formula C34H47FN10O2 and a molecular weight of 646.82 g/mol. Its IUPAC name is 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
PubChem CID89456350
Molecular FormulaC34H47FN10O2
Molecular Weight646.82 g/mol
Exact Mass646.39
IUPAC Name1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
SMILESCNc1nc(-c2cnc(C(=O)N(c3cccc(F)c3)N3CCC(CN)CC3)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1
InChIInChI=1S/C34H47FN10O2/c1-22-11-12-24(32(46)39-26-8-4-3-5-9-26)21-44(22)30-18-28(41-34(37-2)42-30)29-20-38-31(40-29)33(47)45(27-10-6-7-25(35)17-27)43-15-13-23(19-36)14-16-43/h6-7,10,17-18,20,22-24,26H,3-5,8-9,11-16,19,21,36H2,1-2H3,(H,38,40)(H,39,46)(H,37,41,42)
InChIKeyOCULOYUPVMFSKC-UHFFFAOYSA-N
XLogP4.33
TPSA148.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.82
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-1-[6-[2-[[3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]phenyl]carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidine-3-carboxamide
CID 89456216
(3S,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
N-[2-[4-(aminomethyl)piperidin-1-yl]-3-fluorophenyl]-5-[6-[(3S)-3-(cyclohexylcarbamoyl)-3-methoxypyrrolidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-1H-imidazole-2-carboxamide
CID 89456329
(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
CID 89065923
1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613
(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 66990661
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
(3S,6R)-1-[2-amino-6-(3-amino-1H-indazol-6-yl)pyrimidin-4-yl]-N-(cyclohexylmethyl)-6-methylpiperidine-3-carboxamide
CID 46215129
N-cyclohexyl-1-[1-(3-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperidine-3-carboxamide
CID 53123135
N-cyclohexyl-3-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxamide
CID 91924496
(3S)-N-cyclopropyl-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 42193496
N-cycloheptyl-1-[(4-fluorophenyl)-methylsulfamoyl]piperidine-3-carboxamide
CID 22552907

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide (CID 89456350) is 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide is CNc1nc(-c2cnc(C(=O)N(c3cccc(F)c3)N3CCC(CN)CC3)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1.
What is the InChIKey of 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide?
The InChIKey is OCULOYUPVMFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN10O2/c1-22-11-12-24(32(46)39-26-8-4-3-5-9-26)21-44(22)30-18-28(41-34(37-2)42-30)29-20-38-31(40-29)33(47)45(27-10-6-7-25(35)17-27)43-15-13-23(19-36)14-16-43/h6-7,10,17-18,20,22-24,26H,3-5,8-9,11-16,19,21,36H2,1-2H3,(H,38,40)(H,39,46)(H,37,41,42).
What are the key properties of 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide?
1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide has a molecular weight of 646.82 g/mol, XLogP of 4.33, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[[4-(aminomethyl)piperidin-1-yl]-(3-fluorophenyl)carbamoyl]-1H-imidazol-5-yl]-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 89456350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).