6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C31H41N8OS+ — CID 123251842

IUPAC6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1cc(-c2cnc3sc(N)nc3c2)cc2c1OCCN(c1c(C(C)C)c(C)nc(CN3CCN(C)CC3)[n+]1C)C2
InChIInChI=1S/C31H41N8OS/c1-19(2)27-21(4)34-26(18-38-9-7-36(5)8-10-38)37(6)30(27)39-11-12-40-28-20(3)13-22(14-24(28)17-39)23-15-25-29(33-16-23)41-31(32)35-25/h13-16,19H,7-12,17-18H2,1-6H3,(H2,32,35)/q+1
InChIKeyCXQGGLHKXUABFL-UHFFFAOYSA-N
MW573.79 g/mol
LogP4.05
Rot. Bonds5

About 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123251842) has the molecular formula C31H41N8OS+ and a molecular weight of 573.79 g/mol. Its IUPAC name is 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123251842
Molecular FormulaC31H41N8OS+
Molecular Weight573.79 g/mol
Exact Mass573.31
IUPAC Name6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1cc(-c2cnc3sc(N)nc3c2)cc2c1OCCN(c1c(C(C)C)c(C)nc(CN3CCN(C)CC3)[n+]1C)C2
InChIInChI=1S/C31H41N8OS/c1-19(2)27-21(4)34-26(18-38-9-7-36(5)8-10-38)37(6)30(27)39-11-12-40-28-20(3)13-22(14-24(28)17-39)23-15-25-29(33-16-23)41-31(32)35-25/h13-16,19H,7-12,17-18H2,1-6H3,(H2,32,35)/q+1
InChIKeyCXQGGLHKXUABFL-UHFFFAOYSA-N
XLogP4.05
TPSA87.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123251842) is 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1cc(-c2cnc3sc(N)nc3c2)cc2c1OCCN(c1c(C(C)C)c(C)nc(CN3CCN(C)CC3)[n+]1C)C2.
What is the InChIKey of 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is CXQGGLHKXUABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N8OS/c1-19(2)27-21(4)34-26(18-38-9-7-36(5)8-10-38)37(6)30(27)39-11-12-40-28-20(3)13-22(14-24(28)17-39)23-15-25-29(33-16-23)41-31(32)35-25/h13-16,19H,7-12,17-18H2,1-6H3,(H2,32,35)/q+1.
What are the key properties of 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 573.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123251842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).