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

C22H23N7OS — CID 118240358

IUPAC3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
SMILESCN1CCCCc2c(NCc3cccs3)nc(-c3ncc4c(C(N)=O)cccn34)nc21
InChIInChI=1S/C22H23N7OS/c1-28-9-3-2-7-16-19(24-12-14-6-5-11-31-14)26-20(27-21(16)28)22-25-13-17-15(18(23)30)8-4-10-29(17)22/h4-6,8,10-11,13H,2-3,7,9,12H2,1H3,(H2,23,30)(H,24,26,27)
InChIKeyBEZUITHSNJMWAA-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.34
Rot. Bonds5

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

3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (PubChem CID 118240358) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.

Molecular Properties

Compound Name3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
PubChem CID118240358
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC Name3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
SMILESCN1CCCCc2c(NCc3cccs3)nc(-c3ncc4c(C(N)=O)cccn34)nc21
InChIInChI=1S/C22H23N7OS/c1-28-9-3-2-7-16-19(24-12-14-6-5-11-31-14)26-20(27-21(16)28)22-25-13-17-15(18(23)30)8-4-10-29(17)22/h4-6,8,10-11,13H,2-3,7,9,12H2,1H3,(H2,23,30)(H,24,26,27)
InChIKeyBEZUITHSNJMWAA-UHFFFAOYSA-N
XLogP3.34
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685230
3-[6-methyl-4-(thiophen-2-ylmethylamino)-5,7,8,9-tetrahydropyrimido[5,4-c]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118239717
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
2-methyl-3-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide
CID 118239843
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118239914
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
2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
CID 118240461
2-methyl-3-[7-methyl-4-(thiophen-2-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]imidazo[1,2-a]pyridine-8-carboxamide
CID 118240542
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240345
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206080
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788

Frequently Asked Questions

What is the IUPAC name of 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The IUPAC name of 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide (CID 118240358) is 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide.
What is the SMILES notation for 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The canonical SMILES for 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is CN1CCCCc2c(NCc3cccs3)nc(-c3ncc4c(C(N)=O)cccn34)nc21.
What is the InChIKey of 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
The InChIKey is BEZUITHSNJMWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-28-9-3-2-7-16-19(24-12-14-6-5-11-31-14)26-20(27-21(16)28)22-25-13-17-15(18(23)30)8-4-10-29(17)22/h4-6,8,10-11,13H,2-3,7,9,12H2,1H3,(H2,23,30)(H,24,26,27).
What are the key properties of 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide?
3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methyl-4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide is sourced from PubChem (CID 118240358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).