6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol

C26H31ClN4O4S — CID 127031879

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(O)C2(C)C
InChIInChI=1S/C26H31ClN4O4S/c1-15(2)36(33,34)22-9-7-6-8-19(22)29-24-18(27)14-28-25(31-24)30-20-12-16-10-11-23(32)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23,32H,10-11H2,1-5H3,(H2,28,29,30,31)
InChIKeyDBJXQMDAIFLJAD-UHFFFAOYSA-N
MW531.08 g/mol
LogP5.39
Rot. Bonds7

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol (PubChem CID 127031879) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
PubChem CID127031879
Molecular FormulaC26H31ClN4O4S
Molecular Weight531.08 g/mol
Exact Mass530.18
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(O)C2(C)C
InChIInChI=1S/C26H31ClN4O4S/c1-15(2)36(33,34)22-9-7-6-8-19(22)29-24-18(27)14-28-25(31-24)30-20-12-16-10-11-23(32)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23,32H,10-11H2,1-5H3,(H2,28,29,30,31)
InChIKeyDBJXQMDAIFLJAD-UHFFFAOYSA-N
XLogP5.39
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.08
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol with MolForge

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Related Compounds

7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-6-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol
CID 127032117
2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide
CID 158156752
5-chloro-2-N-(7-methoxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048445
5-chloro-2-N-(8-methoxy-9b-methyl-1,3a,4,5-tetrahydrobenzo[e]benzimidazol-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134433202
5-chloro-2-N-(7-methoxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-one;2-[(E)-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydronaphthalen-2-ylidene]amino]guanidine
CID 172982117
5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048550
2-[8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 66829528
5-chloro-2-N-(6-methoxy-2-piperidin-4-yl-1,2,3,4-tetrahydroquinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048521
5-chloro-2-N-(2-ethyl-1,1-dimethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048560
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol (CID 127031879) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(O)C2(C)C.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol?
The InChIKey is DBJXQMDAIFLJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-15(2)36(33,34)22-9-7-6-8-19(22)29-24-18(27)14-28-25(31-24)30-20-12-16-10-11-23(32)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23,32H,10-11H2,1-5H3,(H2,28,29,30,31).
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol has a molecular weight of 531.08 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-ol is sourced from PubChem (CID 127031879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).