1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

C32H38F4N6O3 — CID 70669147

IUPAC1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNc2nc(-c3ccc(N)c(F)c3)cc(N3CC(C(=O)NC4CCCCC4)CCC3C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C32H38F4N6O3/c1-44-23-11-8-20(27(15-23)45-2)17-38-31-40-26(19-9-12-25(37)24(33)14-19)16-29(41-31)42-18-21(10-13-28(42)32(34,35)36)30(43)39-22-6-4-3-5-7-22/h8-9,11-12,14-16,21-22,28H,3-7,10,13,17-18,37H2,1-2H3,(H,39,43)(H,38,40,41)
InChIKeyGEDXQRZSKLNTKC-UHFFFAOYSA-N
MW630.69 g/mol
LogP6.09
Rot. Bonds9

About 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 70669147) has the molecular formula C32H38F4N6O3 and a molecular weight of 630.69 g/mol. Its IUPAC name is 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID70669147
Molecular FormulaC32H38F4N6O3
Molecular Weight630.69 g/mol
Exact Mass630.29
IUPAC Name1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNc2nc(-c3ccc(N)c(F)c3)cc(N3CC(C(=O)NC4CCCCC4)CCC3C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C32H38F4N6O3/c1-44-23-11-8-20(27(15-23)45-2)17-38-31-40-26(19-9-12-25(37)24(33)14-19)16-29(41-31)42-18-21(10-13-28(42)32(34,35)36)30(43)39-22-6-4-3-5-7-22/h8-9,11-12,14-16,21-22,28H,3-7,10,13,17-18,37H2,1-2H3,(H,39,43)(H,38,40,41)
InChIKeyGEDXQRZSKLNTKC-UHFFFAOYSA-N
XLogP6.09
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 70669147) is 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is COc1ccc(CNc2nc(-c3ccc(N)c(F)c3)cc(N3CC(C(=O)NC4CCCCC4)CCC3C(F)(F)F)n2)c(OC)c1.
What is the InChIKey of 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is GEDXQRZSKLNTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N6O3/c1-44-23-11-8-20(27(15-23)45-2)17-38-31-40-26(19-9-12-25(37)24(33)14-19)16-29(41-31)42-18-21(10-13-28(42)32(34,35)36)30(43)39-22-6-4-3-5-7-22/h8-9,11-12,14-16,21-22,28H,3-7,10,13,17-18,37H2,1-2H3,(H,39,43)(H,38,40,41).
What are the key properties of 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 630.69 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-amino-3-fluorophenyl)-2-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 70669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).