6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

About 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine

6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (PubChem CID 170246538) has the molecular formula C29H36BrN9OS and a molecular weight of 638.64 g/mol. Its IUPAC name is 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

Molecular Properties

Compound Name	6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
PubChem CID	170246538
Molecular Formula	C29H36BrN9OS
Molecular Weight	638.64 g/mol
Exact Mass	637.19
IUPAC Name	6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
SMILES	CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC)n2)c(OC)cc1N1CCC(N(C)C)C1
InChI	InChI=1S/C29H36BrN9OS/c1-7-18-14-23(25(40-5)15-24(18)39-13-10-19(17-39)37(2)3)35-29-33-16-20(30)28(36-29)34-22-9-8-21-26(32-12-11-31-21)27(22)38(4)41-6/h8-9,11-12,14-16,19H,7,10,13,17H2,1-6H3,(H2,33,34,35,36)
InChIKey	CRUYLMDKSGFFTP-UHFFFAOYSA-N
XLogP	6.09
TPSA	94.57 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The IUPAC name of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine (CID 170246538) is 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine.

What is the SMILES notation for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The canonical SMILES for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3N(C)SC)n2)c(OC)cc1N1CCC(N(C)C)C1.

What is the InChIKey of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

The InChIKey is CRUYLMDKSGFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN9OS/c1-7-18-14-23(25(40-5)15-24(18)39-13-10-19(17-39)37(2)3)35-29-33-16-20(30)28(36-29)34-22-9-8-21-26(32-12-11-31-21)27(22)38(4)41-6/h8-9,11-12,14-16,19H,7,10,13,17H2,1-6H3,(H2,33,34,35,36).

What are the key properties of 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine?

6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine has a molecular weight of 638.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-bromo-2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-5-ethyl-2-methoxyanilino]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine is sourced from PubChem (CID 170246538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).