1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

C21H22F6N4OSn — CID 168888526

IUPAC1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESC[Sn](C)(C)c1nc(Nc2cc3c(cc2C2CC2)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F
InChIInChI=1S/C18H13F6N4O.3CH3.Sn/c19-17(20,21)12-5-25-16(26-6-12)27-14-4-11-8-28(15(29)18(22,23)24)7-10(11)3-13(14)9-1-2-9;;;;/h3-5,9H,1-2,7-8H2,(H,25,26,27);3*1H3;
InChIKeyBSKUZPCCNRPEPT-UHFFFAOYSA-N
MW579.13 g/mol
LogP5.07
Rot. Bonds4

About 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone

1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 168888526) has the molecular formula C21H22F6N4OSn and a molecular weight of 579.13 g/mol. Its IUPAC name is 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
PubChem CID168888526
Molecular FormulaC21H22F6N4OSn
Molecular Weight579.13 g/mol
Exact Mass580.07
IUPAC Name1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
SMILESC[Sn](C)(C)c1nc(Nc2cc3c(cc2C2CC2)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F
InChIInChI=1S/C18H13F6N4O.3CH3.Sn/c19-17(20,21)12-5-25-16(26-6-12)27-14-4-11-8-28(15(29)18(22,23)24)7-10(11)3-13(14)9-1-2-9;;;;/h3-5,9H,1-2,7-8H2,(H,25,26,27);3*1H3;
InChIKeyBSKUZPCCNRPEPT-UHFFFAOYSA-N
XLogP5.07
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-[5-chloro-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone
CID 168888819
2,2,2-trifluoro-1-[7-propan-2-yl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 168889623
1-[4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]phenyl]-2-methylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 174051739
(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
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
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
1-[7-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888880
tert-butyl 4-[3-cyclopropyl-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 168889172
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone (CID 168888526) is 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is C[Sn](C)(C)c1nc(Nc2cc3c(cc2C2CC2)CN(C(=O)C(F)(F)F)C3)ncc1C(F)(F)F.
What is the InChIKey of 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is BSKUZPCCNRPEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N4O.3CH3.Sn/c19-17(20,21)12-5-25-16(26-6-12)27-14-4-11-8-28(15(29)18(22,23)24)7-10(11)3-13(14)9-1-2-9;;;;/h3-5,9H,1-2,7-8H2,(H,25,26,27);3*1H3;.
What are the key properties of 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone?
1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 579.13 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-6-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]-1,3-dihydroisoindol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168888526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).