2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide

C45H48N14O2S2 — CID 118240033

About 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide

2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (PubChem CID 118240033) has the molecular formula C45H48N14O2S2 and a molecular weight of 881.11 g/mol. Its IUPAC name is 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
• PubChem CID: 118240033
• Molecular Formula: C45H48N14O2S2
• Molecular Weight: 881.11 g/mol
• Exact Mass: 880.35
• IUPAC Name: 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
• SMILES: CN1CCCCc2nc(-c3ncc4c(C(N)=O)cccn34)nc(NCc3cccs3)c21.Cc1nc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccs3)n1)N(C)CCCC2
• InChI: InChI=1S/C23H25N7OS.C22H23N7OS/c1-14-18(30-11-5-8-16(20(24)31)23(30)26-14)22-27-17-9-3-4-10-29(2)19(17)21(28-22)25-13-15-7-6-12-32-15;1-28-9-3-2-8-16-18(28)20(24-12-14-6-5-11-31-14)27-21(26-16)22-25-13-17-15(19(23)30)7-4-10-29(17)22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,24,31)(H,25,27,28);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H2,23,30)(H,24,26,27)
• InChIKey: VUZLVRGSIYUHCO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 202.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.11
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?

The IUPAC name of 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (CID 118240033) is 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.

What is the SMILES notation for 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?

The canonical SMILES for 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is CN1CCCCc2nc(-c3ncc4c(C(N)=O)cccn34)nc(NCc3cccs3)c21.Cc1nc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccs3)n1)N(C)CCCC2.

What is the InChIKey of 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?

The InChIKey is VUZLVRGSIYUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS.C22H23N7OS/c1-14-18(30-11-5-8-16(20(24)31)23(30)26-14)22-27-17-9-3-4-10-29(2)19(17)21(28-22)25-13-15-7-6-12-32-15;1-28-9-3-2-8-16-18(28)20(24-12-14-6-5-11-31-14)27-21(26-16)22-25-13-17-15(19(23)30)7-4-10-29(17)22/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,24,31)(H,25,27,28);4-7,10-11,13H,2-3,8-9,12H2,1H3,(H2,23,30)(H,24,26,27).

What are the key properties of 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?

2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide has a molecular weight of 881.11 g/mol, XLogP of 6.98, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide;3-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is sourced from PubChem (CID 118240033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).