[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone

C30H42F2N4O2 — CID 158849194

IUPAC[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C30H42F2N4O2/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5/h6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3
InChIKeyNHYJCTFAQYJIAR-UHFFFAOYSA-N
MW528.69 g/mol
LogP5.26
Rot. Bonds7

About [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone

[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone (PubChem CID 158849194) has the molecular formula C30H42F2N4O2 and a molecular weight of 528.69 g/mol. Its IUPAC name is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
PubChem CID158849194
Molecular FormulaC30H42F2N4O2
Molecular Weight528.69 g/mol
Exact Mass528.33
IUPAC Name[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone
SMILESCOC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1
InChIInChI=1S/C30H42F2N4O2/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5/h6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3
InChIKeyNHYJCTFAQYJIAR-UHFFFAOYSA-N
XLogP5.26
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vicriviroc
CID 3009355
(4,6-Dimethylpyrimidin-5-yl)-[4-[4-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 21336308
6-[3-[4-(1,1-difluoroethyl)phenyl]propanoyl]-2-(ethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540076
2-(ethylamino)-6-[3-[4-(2,2,2-trifluoroethyl)phenyl]propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
CID 71540075
(4,6-dimethylpyrimidin-5-yl)-[4-[(3R)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 73265418
N-(1-cyclohexylpiperidin-4-yl)-6-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 162655850
N-(cyclopropylmethyl)-2-[methyl-[2-[4-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 153321125
[(6R)-2-[[4-(difluoromethoxy)cyclohexyl]amino]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3S,4S)-1-methyl-3-phenylpiperidin-4-yl]methanone
CID 163200245
ALP-POS-95f71980-19
CID 156906395
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)-methylamino]pyrimidine-4-carboxamide
CID 118552575
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide
CID 118553831
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 118553856

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone (CID 158849194) is [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone is COC1CC(F)(F)CCC1NC1CCN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CC1.
What is the InChIKey of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
The InChIKey is NHYJCTFAQYJIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N4O2/c1-20-24(11-8-21-6-9-22(10-7-21)29(2,3)4)33-19-34-27(20)28(37)36-16-13-23(14-17-36)35-25-12-15-30(31,32)18-26(25)38-5/h6-7,9-10,19,23,25-26,35H,8,11-18H2,1-5H3.
What are the key properties of [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone?
[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone has a molecular weight of 528.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidin-4-yl]-[4-[(4,4-difluoro-2-methoxycyclohexyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 158849194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).