2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide

C22H23N7O2S — CID 118240461

IUPAC2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2
InChIInChI=1S/C22H23N7O2S/c1-28-10-4-8-15-19(24-12-13-6-5-11-32-13)26-21(27-20(15)28)29-16-9-3-7-14(18(23)30)17(16)25-22(29)31-2/h3,5-7,9,11H,4,8,10,12H2,1-2H3,(H2,23,30)(H,24,26,27)
InChIKeyYCQCCTXJYWEUKS-UHFFFAOYSA-N
MW449.54 g/mol
LogP2.98
Rot. Bonds6

About 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide

2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide (PubChem CID 118240461) has the molecular formula C22H23N7O2S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
PubChem CID118240461
Molecular FormulaC22H23N7O2S
Molecular Weight449.54 g/mol
Exact Mass449.16
IUPAC Name2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2
InChIInChI=1S/C22H23N7O2S/c1-28-10-4-8-15-19(24-12-13-6-5-11-32-13)26-21(27-20(15)28)29-16-9-3-7-14(18(23)30)17(16)25-22(29)31-2/h3,5-7,9,11H,4,8,10,12H2,1-2H3,(H2,23,30)(H,24,26,27)
InChIKeyYCQCCTXJYWEUKS-UHFFFAOYSA-N
XLogP2.98
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
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-[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
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
1-[6-methyl-4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685597
1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 118239636
1-[4-(benzylamino)-6,7,8,9-tetrahydro-[1,2,4]triazino[6,1-b][1,3]oxazepin-10-ium-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 175062219
1-[4-(benzylamino)-5-(dimethylamino)pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141224
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
CID 122685176

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The IUPAC name of 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) is 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2.
What is the InChIKey of 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The InChIKey is YCQCCTXJYWEUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2S/c1-28-10-4-8-15-19(24-12-13-6-5-11-32-13)26-21(27-20(15)28)29-16-9-3-7-14(18(23)30)17(16)25-22(29)31-2/h3,5-7,9,11H,4,8,10,12H2,1-2H3,(H2,23,30)(H,24,26,27).
What are the key properties of 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 118240461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).