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

C33H44FN9O3 — CID 89456216

IUPACN-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
SMILESCNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCOC[C@H]3C)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1
InChIInChI=1S/C33H44FN9O3/c1-20-12-13-22(31(44)37-23-8-5-4-6-9-23)18-43(20)28-16-26(40-33(35-3)41-28)27-17-36-30(38-27)32(45)39-25-11-7-10-24(34)29(25)42-14-15-46-19-21(42)2/h7,10-11,16-17,20-23H,4-6,8-9,12-15,18-19H2,1-3H3,(H,36,38)(H,37,44)(H,39,45)(H,35,40,41)/t20?,21-,22?/m1/s1
InChIKeyZFAOLQVIZIWNQU-ATKRNPRHSA-N
MW633.77 g/mol
LogP4.58
Rot. Bonds8

About 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

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 (PubChem CID 89456216) has the molecular formula C33H44FN9O3 and a molecular weight of 633.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID89456216
Molecular FormulaC33H44FN9O3
Molecular Weight633.77 g/mol
Exact Mass633.36
IUPAC NameN-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
SMILESCNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCOC[C@H]3C)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1
InChIInChI=1S/C33H44FN9O3/c1-20-12-13-22(31(44)37-23-8-5-4-6-9-23)18-43(20)28-16-26(40-33(35-3)41-28)27-17-36-30(38-27)32(45)39-25-11-7-10-24(34)29(25)42-14-15-46-19-21(42)2/h7,10-11,16-17,20-23H,4-6,8-9,12-15,18-19H2,1-3H3,(H,36,38)(H,37,44)(H,39,45)(H,35,40,41)/t20?,21-,22?/m1/s1
InChIKeyZFAOLQVIZIWNQU-ATKRNPRHSA-N
XLogP4.58
TPSA140.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.77
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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,6S)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-methylpiperidine-3-carboxamide
CID 73265231
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-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
CID 89065923
1-[2-fluoro-6-[[5-(2-methyl-4-pyridinyl)-1H-imidazole-2-carbonyl]amino]phenyl]-N-methylpiperidine-4-carboxamide
CID 54756253
6-[2-(methylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
CID 58504699
N-[2-[(3R)-3-aminopiperidin-1-yl]-3-fluorophenyl]-5-(2-oxo-1H-pyridin-4-yl)-1H-imidazole-2-carboxamide
CID 54755655
1-[2-fluoro-6-[[5-(2-methyl-4-pyridinyl)-1H-imidazole-2-carbonyl]amino]phenyl]-N,N-dimethylpiperidine-4-carboxamide
CID 89456317
(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
N-cycloheptyl-3-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343559

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(-c2cnc(C(=O)Nc3cccc(F)c3N3CCOC[C@H]3C)[nH]2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1.
What is the InChIKey of 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?
The InChIKey is ZFAOLQVIZIWNQU-ATKRNPRHSA-N. The full InChI is InChI=1S/C33H44FN9O3/c1-20-12-13-22(31(44)37-23-8-5-4-6-9-23)18-43(20)28-16-26(40-33(35-3)41-28)27-17-36-30(38-27)32(45)39-25-11-7-10-24(34)29(25)42-14-15-46-19-21(42)2/h7,10-11,16-17,20-23H,4-6,8-9,12-15,18-19H2,1-3H3,(H,36,38)(H,37,44)(H,39,45)(H,35,40,41)/t20?,21-,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 633.77 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).