6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine

C31H38ClN9OS — CID 170249235

About 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170249235) has the molecular formula C31H38ClN9OS and a molecular weight of 620.23 g/mol. Its IUPAC name is 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• PubChem CID: 170249235
• Molecular Formula: C31H38ClN9OS
• Molecular Weight: 620.23 g/mol
• Exact Mass: 619.26
• IUPAC Name: 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(SC)C2CC2)n1
• InChI: InChI=1S/C31H38ClN9OS/c1-19-16-25(27(42-4)17-26(19)40-14-10-20(11-15-40)39(2)3)37-31-35-18-22(32)30(38-31)36-24-9-8-23-28(34-13-12-33-23)29(24)41(43-5)21-6-7-21/h8-9,12-13,16-18,20-21H,6-7,10-11,14-15H2,1-5H3,(H2,35,36,37,38)
• InChIKey: HWZUJVXQFZYCDY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.23
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170249235) is 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine is COc1cc(N2CCC(N(C)C)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3nccnc3c2N(SC)C2CC2)n1.

What is the InChIKey of 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is HWZUJVXQFZYCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN9OS/c1-19-16-25(27(42-4)17-26(19)40-14-10-20(11-15-40)39(2)3)37-31-35-18-22(32)30(38-31)36-24-9-8-23-28(34-13-12-33-23)29(24)41(43-5)21-6-7-21/h8-9,12-13,16-18,20-21H,6-7,10-11,14-15H2,1-5H3,(H2,35,36,37,38).

What are the key properties of 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 620.23 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylanilino]pyrimidin-4-yl]-5-N-cyclopropyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170249235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).