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

C21H21N7O2S — CID 118240252

IUPAC2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2
InChIInChI=1S/C21H21N7O2S/c1-30-21-26-16-13(18(22)29)6-2-8-15(16)28(21)20-25-14-7-3-9-23-17(14)19(27-20)24-11-12-5-4-10-31-12/h2,4-6,8,10,23H,3,7,9,11H2,1H3,(H2,22,29)(H,24,25,27)
InChIKeyFBRHIYFICKSLBK-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.95
Rot. Bonds6

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

2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide (PubChem CID 118240252) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
PubChem CID118240252
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
SMILESCOc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2
InChIInChI=1S/C21H21N7O2S/c1-30-21-26-16-13(18(22)29)6-2-8-15(16)28(21)20-25-14-7-3-9-23-17(14)19(27-20)24-11-12-5-4-10-31-12/h2,4-6,8,10,23H,3,7,9,11H2,1H3,(H2,22,29)(H,24,25,27)
InChIKeyFBRHIYFICKSLBK-UHFFFAOYSA-N
XLogP2.95
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The IUPAC name of 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide (CID 118240252) is 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2.
What is the InChIKey of 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
The InChIKey is FBRHIYFICKSLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-30-21-26-16-13(18(22)29)6-2-8-15(16)28(21)20-25-14-7-3-9-23-17(14)19(27-20)24-11-12-5-4-10-31-12/h2,4-6,8,10,23H,3,7,9,11H2,1H3,(H2,22,29)(H,24,25,27).
What are the key properties of 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide?
2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]benzimidazole-4-carboxamide is sourced from PubChem (CID 118240252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).