1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone

C24H29F6N5OSn — CID 174051739

IUPAC1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c2)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H20F6N5O.3CH3.Sn/c1-12-11-31(6-7-32(12)18(33)21(25,26)27)15-4-5-17(16(8-15)13-2-3-13)30-19-28-9-14(10-29-19)20(22,23)24;;;;/h4-5,8-9,12-13H,2-3,6-7,11H2,1H3,(H,28,29,30);3*1H3;
InChIKeyCWVYQJGSAANLDX-UHFFFAOYSA-N
MW636.23 g/mol
LogP5.26
Rot. Bonds5

About 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 174051739) has the molecular formula C24H29F6N5OSn and a molecular weight of 636.23 g/mol. Its IUPAC name is 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID174051739
Molecular FormulaC24H29F6N5OSn
Molecular Weight636.23 g/mol
Exact Mass637.13
IUPAC Name1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c2)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C21H20F6N5O.3CH3.Sn/c1-12-11-31(6-7-32(12)18(33)21(25,26)27)15-4-5-17(16(8-15)13-2-3-13)30-19-28-9-14(10-29-19)20(22,23)24;;;;/h4-5,8-9,12-13H,2-3,6-7,11H2,1H3,(H,28,29,30);3*1H3;
InChIKeyCWVYQJGSAANLDX-UHFFFAOYSA-N
XLogP5.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1S,4S)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174049954
(1R,4R)-5-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 174144405
tert-butyl (1S,5R)-3-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168888758
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888526
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
4-chloro-N-[2-cyclopropyl-4-[(3R)-3-ethyl-4-methylpiperazin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569837
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
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-(2-hydroxyethyl)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170570067
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 174051739) is 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c([Sn](C)(C)C)n3)c(C3CC3)c2)CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CWVYQJGSAANLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N5O.3CH3.Sn/c1-12-11-31(6-7-32(12)18(33)21(25,26)27)15-4-5-17(16(8-15)13-2-3-13)30-19-28-9-14(10-29-19)20(22,23)24;;;;/h4-5,8-9,12-13H,2-3,6-7,11H2,1H3,(H,28,29,30);3*1H3;.
What are the key properties of 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 636.23 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 174051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).