2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide

C25H32F3N7O3 — CID 136934725

IUPAC2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(Nc2ccc(C(=O)N3CCCCC3)c(C(F)(F)F)c2)nc(NCC2(N)CCCCC2)[nH]c1=O
InChIInChI=1S/C25H32F3N7O3/c26-25(27,28)17-13-15(7-8-16(17)22(38)35-11-5-2-6-12-35)32-20-18(19(29)36)21(37)34-23(33-20)31-14-24(30)9-3-1-4-10-24/h7-8,13H,1-6,9-12,14,30H2,(H2,29,36)(H3,31,32,33,34,37)
InChIKeyPVBTXMHJQULSSG-UHFFFAOYSA-N
MW535.57 g/mol
LogP3.33
Rot. Bonds7

About 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide

2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide (PubChem CID 136934725) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide
PubChem CID136934725
Molecular FormulaC25H32F3N7O3
Molecular Weight535.57 g/mol
Exact Mass535.25
IUPAC Name2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide
SMILESNC(=O)c1c(Nc2ccc(C(=O)N3CCCCC3)c(C(F)(F)F)c2)nc(NCC2(N)CCCCC2)[nH]c1=O
InChIInChI=1S/C25H32F3N7O3/c26-25(27,28)17-13-15(7-8-16(17)22(38)35-11-5-2-6-12-35)32-20-18(19(29)36)21(37)34-23(33-20)31-14-24(30)9-3-1-4-10-24/h7-8,13H,1-6,9-12,14,30H2,(H2,29,36)(H3,31,32,33,34,37)
InChIKeyPVBTXMHJQULSSG-UHFFFAOYSA-N
XLogP3.33
TPSA159.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(4-Benzoyl-piperazin-1-yl)-ethyl]-6-(3-ethyl-4-methyl-phenylamino)-1H-pyrimidine-2,4-dione
CID 11712332
1-(4-(4-Methylpiperazine-1-carbonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24945522
US10717708, Example 139
CID 129226622
N-(3-(methylcarbamoyl)phenyl)-4-(2-(trifluoromethyl)benzoyl)piperazine-1-carboxamide
CID 44578173
4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 164624823
2-[4-[2-Oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]phenyl]benzamide
CID 129227135
2-[4-[(3S)-2-oxo-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]phenyl]benzamide
CID 129227194
N-(4-(methylcarbamoyl)phenyl)-4-(2-(trifluoromethyl)benzoyl)piperazine-1-carboxamide
CID 44578174
N-(3,4-Dimethylphenyl)-4-(7-fluoro-4-oxo-3,4-dihydroquinazolin-3-YL)piperidine-1-carboxamide
CID 50828189
N-(4-Acetylphenyl)-2-[4-methyl-6-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-YL)-1,6-dihydropyrimidin-1-YL]acetamide
CID 49813453
4-[(6R)-7-[4-ethynyl-3-(trifluoromethyl)benzoyl]-2-(isopropylamino)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methyl-benzamide
CID 166985969
6-Oxo-N-(1-phenylethyl)-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}-1,6-dihydropyrimidine-5-carboxamide
CID 24719426

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide (CID 136934725) is 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide is NC(=O)c1c(Nc2ccc(C(=O)N3CCCCC3)c(C(F)(F)F)c2)nc(NCC2(N)CCCCC2)[nH]c1=O.
What is the InChIKey of 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide?
The InChIKey is PVBTXMHJQULSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c26-25(27,28)17-13-15(7-8-16(17)22(38)35-11-5-2-6-12-35)32-20-18(19(29)36)21(37)34-23(33-20)31-14-24(30)9-3-1-4-10-24/h7-8,13H,1-6,9-12,14,30H2,(H2,29,36)(H3,31,32,33,34,37).
What are the key properties of 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide?
2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide has a molecular weight of 535.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclohexyl)methylamino]-6-oxo-4-[4-(piperidine-1-carbonyl)-3-(trifluoromethyl)anilino]-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136934725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).