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

C53H62Cl2N12O7S2 — CID 172982117

IUPAC6-[[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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N=C(N)N)C2(C)C.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(=O)C2(C)C
InChIInChI=1S/C27H33ClN8O3S.C26H29ClN4O4S/c1-15(2)40(37,38)22-9-7-6-8-19(22)32-24-18(28)14-31-26(34-24)33-20-12-16-10-11-23(35-36-25(29)30)27(3,4)17(16)13-21(20)39-5;1-15(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/h6-9,12-15H,10-11H2,1-5H3,(H4,29,30,36)(H2,31,32,33,34);6-9,12-15H,10-11H2,1-5H3,(H2,28,29,30,31)/b35-23+;
InChIKeyQRXJCFYMYJQFHG-GSGIJXKJSA-N
MW1114.20 g/mol
LogP10.26
Rot. Bonds15

About 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

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 (PubChem CID 172982117) has the molecular formula C53H62Cl2N12O7S2 and a molecular weight of 1114.20 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-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.

Molecular Properties

Compound Name6-[[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
PubChem CID172982117
Molecular FormulaC53H62Cl2N12O7S2
Molecular Weight1114.20 g/mol
Exact Mass1112.37
IUPAC Name6-[[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
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N=C(N)N)C2(C)C.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(=O)C2(C)C
InChIInChI=1S/C27H33ClN8O3S.C26H29ClN4O4S/c1-15(2)40(37,38)22-9-7-6-8-19(22)32-24-18(28)14-31-26(34-24)33-20-12-16-10-11-23(35-36-25(29)30)27(3,4)17(16)13-21(20)39-5;1-15(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/h6-9,12-15H,10-11H2,1-5H3,(H4,29,30,36)(H2,31,32,33,34);6-9,12-15H,10-11H2,1-5H3,(H2,28,29,30,31)/b35-23+;
InChIKeyQRXJCFYMYJQFHG-GSGIJXKJSA-N
XLogP10.26
TPSA280.25 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001114.20
LogP ≤ 510.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-3,4-dihydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 162643913
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
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
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
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
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

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-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?
The IUPAC name of 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) is 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.
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-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?
The canonical SMILES for 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 is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC/C(=N\N=C(N)N)C2(C)C.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-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?
The InChIKey is QRXJCFYMYJQFHG-GSGIJXKJSA-N. The full InChI is InChI=1S/C27H33ClN8O3S.C26H29ClN4O4S/c1-15(2)40(37,38)22-9-7-6-8-19(22)32-24-18(28)14-31-26(34-24)33-20-12-16-10-11-23(35-36-25(29)30)27(3,4)17(16)13-21(20)39-5;1-15(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/h6-9,12-15H,10-11H2,1-5H3,(H4,29,30,36)(H2,31,32,33,34);6-9,12-15H,10-11H2,1-5H3,(H2,28,29,30,31)/b35-23+;.
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-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?
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 has a molecular weight of 1114.20 g/mol, XLogP of 10.26, 15 rotatable bonds, 6 hydrogen bond donors, and 17 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-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 is sourced from PubChem (CID 172982117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).