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

C45H47N13O3S2 — CID 118240634

IUPAC2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2
InChIInChI=1S/C23H24N6OS.C22H23N7O2S/c1-14-12-18-16(20(24)30)7-3-9-19(18)29(14)23-26-21(25-13-15-6-5-11-31-15)17-8-4-10-28(2)22(17)27-23;1-28-10-4-8-15-19(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/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,24,30)(H,25,26,27);3,5-7,9,11H,4,8,10,12H2,1-2H3,(H2,23,30)(H,24,26,27)
InChIKeyMAPDERHIZIAMLE-UHFFFAOYSA-N
MW882.09 g/mol
LogP6.86
Rot. Bonds11

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-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide (PubChem CID 118240634) has the molecular formula C45H47N13O3S2 and a molecular weight of 882.09 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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
PubChem CID118240634
Molecular FormulaC45H47N13O3S2
Molecular Weight882.09 g/mol
Exact Mass881.34
IUPAC Name2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2
InChIInChI=1S/C23H24N6OS.C22H23N7O2S/c1-14-12-18-16(20(24)30)7-3-9-19(18)29(14)23-26-21(25-13-15-6-5-11-31-15)17-8-4-10-28(2)22(17)27-23;1-28-10-4-8-15-19(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/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,24,30)(H,25,26,27);3,5-7,9,11H,4,8,10,12H2,1-2H3,(H2,23,30)(H,24,26,27)
InChIKeyMAPDERHIZIAMLE-UHFFFAOYSA-N
XLogP6.86
TPSA200.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.09
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide (CID 118240634) is 2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc(NCc2cccs2)c2c(n1)N(C)CCC2.Cc1cc2c(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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide?
The InChIKey is MAPDERHIZIAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6OS.C22H23N7O2S/c1-14-12-18-16(20(24)30)7-3-9-19(18)29(14)23-26-21(25-13-15-6-5-11-31-15)17-8-4-10-28(2)22(17)27-23;1-28-10-4-8-15-19(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/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H2,24,30)(H,25,26,27);3,5-7,9,11H,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-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide has a molecular weight of 882.09 g/mol, XLogP of 6.86, 11 rotatable bonds, 4 hydrogen bond donors, and 16 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;2-methyl-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 118240634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).