N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine

C21H23F3N6O2 — CID 133450786

IUPACN-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncn2)c(OC)c1
InChIInChI=1S/C21H23F3N6O2/c1-31-15-5-6-16(17(10-15)32-2)27-19-11-20(26-13-25-19)29-8-3-4-14(12-29)30-9-7-18(28-30)21(22,23)24/h5-7,9-11,13-14H,3-4,8,12H2,1-2H3,(H,25,26,27)
InChIKeyACLQWCOHSAEHRF-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.29
Rot. Bonds6

About N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine

N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 133450786) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID133450786
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC NameN-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncn2)c(OC)c1
InChIInChI=1S/C21H23F3N6O2/c1-31-15-5-6-16(17(10-15)32-2)27-19-11-20(26-13-25-19)29-8-3-4-14(12-29)30-9-7-18(28-30)21(22,23)24/h5-7,9-11,13-14H,3-4,8,12H2,1-2H3,(H,25,26,27)
InChIKeyACLQWCOHSAEHRF-UHFFFAOYSA-N
XLogP4.29
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
6-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 167955516
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 133450947
4-N-(2,4-dimethoxyphenyl)-6-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 133454545
4-chloro-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-2-amine
CID 133450762
N-(2,4-dimethoxyphenyl)-3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanamide
CID 95103040
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-(2,4-dimethoxyphenyl)propanamide
CID 95103212
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
1-chloro-3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]isoquinoline
CID 133450902
N-(2,5-dimethoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857127
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine (CID 133450786) is N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine is COc1ccc(Nc2cc(N3CCCC(n4ccc(C(F)(F)F)n4)C3)ncn2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is ACLQWCOHSAEHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-31-15-5-6-16(17(10-15)32-2)27-19-11-20(26-13-25-19)29-8-3-4-14(12-29)30-9-7-18(28-30)21(22,23)24/h5-7,9-11,13-14H,3-4,8,12H2,1-2H3,(H,25,26,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine?
N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 448.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-6-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 133450786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).