(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride

C29H39ClF2N8O2 — CID 67980575

IUPAC(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride
SMILESCN1CCC[C@@H](C(=O)NC2CCC(Nc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)CC2)C1.Cl
InChIInChI=1S/C29H38F2N8O2.ClH/c1-37-12-4-5-19(18-37)28(40)33-21-10-8-20(9-11-21)32-24-17-25(36-29(35-24)38-13-15-41-16-14-38)39-23-7-3-2-6-22(23)34-27(39)26(30)31;/h2-3,6-7,17,19-21,26H,4-5,8-16,18H2,1H3,(H,33,40)(H,32,35,36);1H/t19-,20?,21?;/m1./s1
InChIKeyABGYKWDNHUQAIX-PQGOZPSJSA-N
MW605.13 g/mol
LogP4.19
Rot. Bonds7

About (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride

(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride (PubChem CID 67980575) has the molecular formula C29H39ClF2N8O2 and a molecular weight of 605.13 g/mol. Its IUPAC name is (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride
PubChem CID67980575
Molecular FormulaC29H39ClF2N8O2
Molecular Weight605.13 g/mol
Exact Mass604.29
IUPAC Name(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride
SMILESCN1CCC[C@@H](C(=O)NC2CCC(Nc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)CC2)C1.Cl
InChIInChI=1S/C29H38F2N8O2.ClH/c1-37-12-4-5-19(18-37)28(40)33-21-10-8-20(9-11-21)32-24-17-25(36-29(35-24)38-13-15-41-16-14-38)39-23-7-3-2-6-22(23)34-27(39)26(30)31;/h2-3,6-7,17,19-21,26H,4-5,8-16,18H2,1H3,(H,33,40)(H,32,35,36);1H/t19-,20?,21?;/m1./s1
InChIKeyABGYKWDNHUQAIX-PQGOZPSJSA-N
XLogP4.19
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.13
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 70863740
[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 56837992
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(3R)-3-morpholin-4-ylcyclohexyl]pyrimidin-4-amine
CID 162544076
2-(diethylamino)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]acetamide
CID 70863732
N-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 67980102
2-amino-1-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 25057978
6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-yl-N-[(4-morpholin-4-ylcyclohexyl)methyl]pyrimidin-4-amine
CID 46871000
1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
CID 159700704
1-[(3S)-3-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]-2-(methoxyamino)ethanone
CID 118892244
6-[2-(difluoromethyl)benzimidazol-1-yl]-N-[[4-(3-fluoropyrrolidin-1-yl)cyclohexyl]methyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 75238511
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
4-[3-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexane-1-carboxamide
CID 118892198

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride (CID 67980575) is (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride is CN1CCC[C@@H](C(=O)NC2CCC(Nc3cc(-n4c(C(F)F)nc5ccccc54)nc(N4CCOCC4)n3)CC2)C1.Cl.
What is the InChIKey of (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride?
The InChIKey is ABGYKWDNHUQAIX-PQGOZPSJSA-N. The full InChI is InChI=1S/C29H38F2N8O2.ClH/c1-37-12-4-5-19(18-37)28(40)33-21-10-8-20(9-11-21)32-24-17-25(36-29(35-24)38-13-15-41-16-14-38)39-23-7-3-2-6-22(23)34-27(39)26(30)31;/h2-3,6-7,17,19-21,26H,4-5,8-16,18H2,1H3,(H,33,40)(H,32,35,36);1H/t19-,20?,21?;/m1./s1.
What are the key properties of (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride?
(3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride has a molecular weight of 605.13 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]amino]cyclohexyl]-1-methylpiperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 67980575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).