2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide

C23H25N7O2S — CID 118239993

IUPAC2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C23H25N7O2S/c1-29-11-4-3-8-16-20(25-13-14-7-6-12-33-14)27-22(28-21(16)29)30-17-10-5-9-15(19(24)31)18(17)26-23(30)32-2/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H2,24,31)(H,25,27,28)
InChIKeyADYIXQXPIINXDI-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.37
Rot. Bonds6

About 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide

2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide (PubChem CID 118239993) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide
PubChem CID118239993
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C23H25N7O2S/c1-29-11-4-3-8-16-20(25-13-14-7-6-12-33-14)27-22(28-21(16)29)30-17-10-5-9-15(19(24)31)18(17)26-23(30)32-2/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H2,24,31)(H,25,27,28)
InChIKeyADYIXQXPIINXDI-UHFFFAOYSA-N
XLogP3.37
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide?
The IUPAC name of 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide (CID 118239993) is 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2.
What is the InChIKey of 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide?
The InChIKey is ADYIXQXPIINXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-29-11-4-3-8-16-20(25-13-14-7-6-12-33-14)27-22(28-21(16)29)30-17-10-5-9-15(19(24)31)18(17)26-23(30)32-2/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H2,24,31)(H,25,27,28).
What are the key properties of 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide?
2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide has a molecular weight of 463.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 118239993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).