9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one

C26H29ClN6O4S — CID 129065476

IUPAC9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(=O)CNCC21
InChIInChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-10-16-8-9-33-21(13-28-14-24(33)34)17(16)11-22(20)37-3/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyXJMFPTCMAYQIDJ-UHFFFAOYSA-N
MW557.08 g/mol
LogP3.84
Rot. Bonds7

About 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one

9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 129065476) has the molecular formula C26H29ClN6O4S and a molecular weight of 557.08 g/mol. Its IUPAC name is 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID129065476
Molecular FormulaC26H29ClN6O4S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC Name9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(=O)CNCC21
InChIInChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-10-16-8-9-33-21(13-28-14-24(33)34)17(16)11-22(20)37-3/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyXJMFPTCMAYQIDJ-UHFFFAOYSA-N
XLogP3.84
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one (CID 129065476) is 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(=O)CNCC21.
What is the InChIKey of 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is XJMFPTCMAYQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4S/c1-15(2)38(35,36)23-7-5-4-6-19(23)30-25-18(27)12-29-26(32-25)31-20-10-16-8-9-33-21(13-28-14-24(33)34)17(16)11-22(20)37-3/h4-7,10-12,15,21,28H,8-9,13-14H2,1-3H3,(H2,29,30,31,32).
What are the key properties of 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one?
9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 557.08 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-10-methoxy-1,2,3,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 129065476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).