4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C21H25ClF3N5 — CID 170569837

IUPAC4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C21H25ClF3N5/c1-3-14-12-30(9-8-29(14)2)15-6-7-18(16(10-15)13-4-5-13)27-20-26-11-17(19(22)28-20)21(23,24)25/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,26,27,28)/t14-/m1/s1
InChIKeyGPLYDNUASXZDFB-CQSZACIVSA-N
MW439.91 g/mol
LogP5.30
Rot. Bonds5

About 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170569837) has the molecular formula C21H25ClF3N5 and a molecular weight of 439.91 g/mol. Its IUPAC name is 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170569837
Molecular FormulaC21H25ClF3N5
Molecular Weight439.91 g/mol
Exact Mass439.18
IUPAC Name4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C21H25ClF3N5/c1-3-14-12-30(9-8-29(14)2)15-6-7-18(16(10-15)13-4-5-13)27-20-26-11-17(19(22)28-20)21(23,24)25/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,26,27,28)/t14-/m1/s1
InChIKeyGPLYDNUASXZDFB-CQSZACIVSA-N
XLogP5.30
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 123924474
tert-butyl (2R)-2-(acetyloxymethyl)-4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]piperazine-1-carboxylate
CID 168889076
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 172575535
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 168889642
(1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174050159
7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889882
7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889421
(1S,4R,5S)-2-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 176916656
4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 89309534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 170569837) is 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is CC[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)c(C3CC3)c2)CCN1C.
What is the InChIKey of 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is GPLYDNUASXZDFB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25ClF3N5/c1-3-14-12-30(9-8-29(14)2)15-6-7-18(16(10-15)13-4-5-13)27-20-26-11-17(19(22)28-20)21(23,24)25/h6-7,10-11,13-14H,3-5,8-9,12H2,1-2H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 439.91 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170569837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).