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

C22H22N6OS — CID 118240178

IUPAC2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2
InChIInChI=1S/C22H22N6OS/c1-13-11-16-15(20(23)29)6-2-8-18(16)28(13)22-26-17-7-3-9-24-19(17)21(27-22)25-12-14-5-4-10-30-14/h2,4-6,8,10-11,24H,3,7,9,12H2,1H3,(H2,23,29)(H,25,26,27)
InChIKeyHKERKRYWIWUYJP-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.86
Rot. Bonds5

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

2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide (PubChem CID 118240178) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
PubChem CID118240178
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2
InChIInChI=1S/C22H22N6OS/c1-13-11-16-15(20(23)29)6-2-8-18(16)28(13)22-26-17-7-3-9-24-19(17)21(27-22)25-12-14-5-4-10-30-14/h2,4-6,8,10-11,24H,3,7,9,12H2,1H3,(H2,23,29)(H,25,26,27)
InChIKeyHKERKRYWIWUYJP-UHFFFAOYSA-N
XLogP3.86
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The IUPAC name of 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide (CID 118240178) is 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide.
What is the SMILES notation for 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The canonical SMILES for 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccs3)n1)NCCC2.
What is the InChIKey of 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
The InChIKey is HKERKRYWIWUYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-13-11-16-15(20(23)29)6-2-8-18(16)28(13)22-26-17-7-3-9-24-19(17)21(27-22)25-12-14-5-4-10-30-14/h2,4-6,8,10-11,24H,3,7,9,12H2,1H3,(H2,23,29)(H,25,26,27).
What are the key properties of 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide?
2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]indole-4-carboxamide is sourced from PubChem (CID 118240178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).