5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C25H28ClN7O3S — CID 134219752

IUPAC5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12
InChIInChI=1S/C25H28ClN7O3S/c1-15(2)37(34,35)22-7-5-4-6-18(22)29-24-17(26)14-27-25(31-24)30-19-12-16-8-9-23-32-28-10-11-33(23)20(16)13-21(19)36-3/h4-7,12-15,28H,8-11H2,1-3H3,(H2,27,29,30,31)
InChIKeyQVMUQQQYQHYSBY-UHFFFAOYSA-N
MW542.07 g/mol
LogP4.48
Rot. Bonds7

About 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134219752) has the molecular formula C25H28ClN7O3S and a molecular weight of 542.07 g/mol. Its IUPAC name is 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134219752
Molecular FormulaC25H28ClN7O3S
Molecular Weight542.07 g/mol
Exact Mass541.17
IUPAC Name5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12
InChIInChI=1S/C25H28ClN7O3S/c1-15(2)37(34,35)22-7-5-4-6-18(22)29-24-17(26)14-27-25(31-24)30-19-12-16-8-9-23-32-28-10-11-33(23)20(16)13-21(19)36-3/h4-7,12-15,28H,8-11H2,1-3H3,(H2,27,29,30,31)
InChIKeyQVMUQQQYQHYSBY-UHFFFAOYSA-N
XLogP4.48
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.07
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-Chloro-N2-(2-methoxy-4-(4-(4-methyl-1-piperazinyl)-1-piperidinyl)phenyl)-N4-(2-((1-methylethyl)sulfonyl)phenyl)-2,4-pyrimidinediamine
CID 16038120
N-[6-chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-10-yl]-N-methylmethanesulfonamide
CID 56946736
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 78319165
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-isopropoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 102593972
5-chloro-2-N-[(6E)-3-methoxy-5,5-dimethyl-6-(4-methylpiperazin-1-yl)imino-7,8-dihydronaphthalen-2-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127030999
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048469
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-methoxy-2-hydroxyethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 129048500
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-2-ethyl-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048509
US10100019, Example 58
CID 134449970
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
1-(4-(5-Chloro-4-(2-(propylsulfonyl)phenylamino)pyrimidin-2-ylamino)-3-methoxyphenyl)piperidine-4-carboxamide
CID 45482612
6-Chloro-19-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene
CID 56946732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134219752) is 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NNCCN12.
What is the InChIKey of 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QVMUQQQYQHYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3S/c1-15(2)37(34,35)22-7-5-4-6-18(22)29-24-17(26)14-27-25(31-24)30-19-12-16-8-9-23-32-28-10-11-33(23)20(16)13-21(19)36-3/h4-7,12-15,28H,8-11H2,1-3H3,(H2,27,29,30,31).
What are the key properties of 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 542.07 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-(9-methoxy-2,3,5,6-tetrahydro-1H-[1,2,4]triazino[4,3-a]quinolin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134219752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).