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

C47H51N13O3S2 — CID 118239991

IUPAC2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C24H26N6OS.C23H25N7O2S/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24;1-29-11-4-3-8-16-20(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/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28);5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H2,24,31)(H,25,27,28)
InChIKeyYOXYZOHTKMPBFB-UHFFFAOYSA-N
MW910.15 g/mol
LogP7.64
Rot. Bonds11

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-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide (PubChem CID 118239991) has the molecular formula C47H51N13O3S2 and a molecular weight of 910.15 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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
PubChem CID118239991
Molecular FormulaC47H51N13O3S2
Molecular Weight910.15 g/mol
Exact Mass909.37
IUPAC Name2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2
InChIInChI=1S/C24H26N6OS.C23H25N7O2S/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24;1-29-11-4-3-8-16-20(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/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28);5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H2,24,31)(H,25,27,28)
InChIKeyYOXYZOHTKMPBFB-UHFFFAOYSA-N
XLogP7.64
TPSA200.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.15
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide (CID 118239991) is 2-methoxy-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCCC2.Cc1cc2c(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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide?
The InChIKey is YOXYZOHTKMPBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS.C23H25N7O2S/c1-15-13-19-17(21(25)31)9-5-10-20(19)30(15)24-27-22(26-14-16-7-6-12-32-16)18-8-3-4-11-29(2)23(18)28-24;1-29-11-4-3-8-16-20(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/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H2,25,31)(H,26,27,28);5-7,9-10,12H,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-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide has a molecular weight of 910.15 g/mol, XLogP of 7.64, 11 rotatable bonds, 4 hydrogen bond donors, and 16 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;2-methyl-1-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 118239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).