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

C43H43N13O3S2 — CID 118240489

IUPAC2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2
InChIInChI=1S/C22H22N6OS.C21H21N7O2S/c1-13-11-16-15(20(23)29)6-3-7-18(16)28(13)22-25-17-8-9-27(2)19(17)21(26-22)24-12-14-5-4-10-30-14;1-27-9-8-14-17(27)19(23-11-12-5-4-10-31-12)26-20(24-14)28-15-7-3-6-13(18(22)29)16(15)25-21(28)30-2/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,29)(H,24,25,26);3-7,10H,8-9,11H2,1-2H3,(H2,22,29)(H,23,24,26)
InChIKeyZXFLMKGUKQEISM-UHFFFAOYSA-N
MW854.04 g/mol
LogP6.08
Rot. Bonds11

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

2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide (PubChem CID 118240489) has the molecular formula C43H43N13O3S2 and a molecular weight of 854.04 g/mol. Its IUPAC name is 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
PubChem CID118240489
Molecular FormulaC43H43N13O3S2
Molecular Weight854.04 g/mol
Exact Mass853.31
IUPAC Name2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2
InChIInChI=1S/C22H22N6OS.C21H21N7O2S/c1-13-11-16-15(20(23)29)6-3-7-18(16)28(13)22-25-17-8-9-27(2)19(17)21(26-22)24-12-14-5-4-10-30-14;1-27-9-8-14-17(27)19(23-11-12-5-4-10-31-12)26-20(24-14)28-15-7-3-6-13(18(22)29)16(15)25-21(28)30-2/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,29)(H,24,25,26);3-7,10H,8-9,11H2,1-2H3,(H2,22,29)(H,23,24,26)
InChIKeyZXFLMKGUKQEISM-UHFFFAOYSA-N
XLogP6.08
TPSA200.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.04
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-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-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The IUPAC name of 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide (CID 118240489) is 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide.
What is the SMILES notation for 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The canonical SMILES for 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2.Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)N(C)CC2.
What is the InChIKey of 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The InChIKey is ZXFLMKGUKQEISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS.C21H21N7O2S/c1-13-11-16-15(20(23)29)6-3-7-18(16)28(13)22-25-17-8-9-27(2)19(17)21(26-22)24-12-14-5-4-10-30-14;1-27-9-8-14-17(27)19(23-11-12-5-4-10-31-12)26-20(24-14)28-15-7-3-6-13(18(22)29)16(15)25-21(28)30-2/h3-7,10-11H,8-9,12H2,1-2H3,(H2,23,29)(H,24,25,26);3-7,10H,8-9,11H2,1-2H3,(H2,22,29)(H,23,24,26).
What are the key properties of 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide has a molecular weight of 854.04 g/mol, XLogP of 6.08, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide;2-methyl-1-[5-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 118240489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).