1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone

C23H22ClF3N5O2P — CID 175382014

IUPAC1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(C(=O)C(F)(F)F)CC3)ncc1Cl
InChIInChI=1S/C23H22ClF3N5O2P/c1-35(2,34)19-6-4-3-5-16(19)31-21-15(24)12-28-22(32-21)29-14-9-7-13-8-10-17(30-18(13)11-14)20(33)23(25,26)27/h3-7,9,11-12,17,30H,8,10H2,1-2H3,(H2,28,29,31,32)
InChIKeySYKKIRNINGXWHJ-UHFFFAOYSA-N
MW523.88 g/mol
LogP5.72
Rot. Bonds6

About 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 175382014) has the molecular formula C23H22ClF3N5O2P and a molecular weight of 523.88 g/mol. Its IUPAC name is 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID175382014
Molecular FormulaC23H22ClF3N5O2P
Molecular Weight523.88 g/mol
Exact Mass523.12
IUPAC Name1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(C(=O)C(F)(F)F)CC3)ncc1Cl
InChIInChI=1S/C23H22ClF3N5O2P/c1-35(2,34)19-6-4-3-5-16(19)31-21-15(24)12-28-22(32-21)29-14-9-7-13-8-10-17(30-18(13)11-14)20(33)23(25,26)27/h3-7,9,11-12,17,30H,8,10H2,1-2H3,(H2,28,29,31,32)
InChIKeySYKKIRNINGXWHJ-UHFFFAOYSA-N
XLogP5.72
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.88
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
2-[[5-chloro-2-[[7-(2,2-difluoroethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 87172044
tert-butyl 2-[7-[2-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-7-azaspiro[3.5]nonan-2-yl]acetate
CID 163463687
3-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 166872504
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
CID 164820905
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
2-N-[(7S)-7-[2-(3-aminocyclobutyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)pyrimidine-2,4-diamine
CID 170014655

Frequently Asked Questions

What is the IUPAC name of 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone (CID 175382014) is 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone is CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)NC(C(=O)C(F)(F)F)CC3)ncc1Cl.
What is the InChIKey of 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is SYKKIRNINGXWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N5O2P/c1-35(2,34)19-6-4-3-5-16(19)31-21-15(24)12-28-22(32-21)29-14-9-7-13-8-10-17(30-18(13)11-14)20(33)23(25,26)27/h3-7,9,11-12,17,30H,8,10H2,1-2H3,(H2,28,29,31,32).
What are the key properties of 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 523.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 175382014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).