7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

C22H25ClN5O2P — CID 174055286

IUPAC7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCc2cc(O)c(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1
InChIInChI=1S/C22H25ClN5O2P/c1-28-9-8-14-11-19(29)18(10-15(14)13-28)26-22-24-12-16(23)21(27-22)25-17-6-4-5-7-20(17)31(2,3)30/h4-7,10-12,29H,8-9,13H2,1-3H3,(H2,24,25,26,27)
InChIKeySUXLIUVAUKXNRN-UHFFFAOYSA-N
MW457.90 g/mol
LogP4.56
Rot. Bonds5

About 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol

7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 174055286) has the molecular formula C22H25ClN5O2P and a molecular weight of 457.90 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID174055286
Molecular FormulaC22H25ClN5O2P
Molecular Weight457.90 g/mol
Exact Mass457.14
IUPAC Name7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCc2cc(O)c(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1
InChIInChI=1S/C22H25ClN5O2P/c1-28-9-8-14-11-19(29)18(10-15(14)13-28)26-22-24-12-16(23)21(27-22)25-17-6-4-5-7-20(17)31(2,3)30/h4-7,10-12,29H,8-9,13H2,1-3H3,(H2,24,25,26,27)
InChIKeySUXLIUVAUKXNRN-UHFFFAOYSA-N
XLogP4.56
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 153297159
4-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-3-dimethylphosphoryl-N-(2-fluoroethyl)-N-methylbenzamide
CID 168846385
7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846362
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-(difluoromethoxy)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846394
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
7-[[5-chloro-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846382
2-[2-[[5-chloro-2-[(1,6-dimethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfanylacetic acid
CID 167216728
2-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-ethyl-5-(4-oxopiperidin-1-yl)benzonitrile
CID 167272855
8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-7-methoxy-2-methyl-4,5-dihydro-3H-2-benzazepin-1-one
CID 153297153
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[6-(4-methylpiperazin-1-yl)-2-(1,2,2-trifluoroethoxy)-3-pyridinyl]pyrimidine-2,4-diamine
CID 175579454

Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 174055286) is 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol is CN1CCc2cc(O)c(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc2C1.
What is the InChIKey of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is SUXLIUVAUKXNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN5O2P/c1-28-9-8-14-11-19(29)18(10-15(14)13-28)26-22-24-12-16(23)21(27-22)25-17-6-4-5-7-20(17)31(2,3)30/h4-7,10-12,29H,8-9,13H2,1-3H3,(H2,24,25,26,27).
What are the key properties of 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol?
7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 457.90 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 174055286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).