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

C24H23N5OS — CID 118239690

IUPAC3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCNC2
InChIInChI=1S/C24H23N5OS/c1-14-20(17-8-5-9-18(22(25)30)21(17)31-14)24-28-19-13-26-11-10-16(19)23(29-24)27-12-15-6-3-2-4-7-15/h2-9,26H,10-13H2,1H3,(H2,25,30)(H,27,28,29)
InChIKeyKFYBWTRAUIBMIO-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.02
Rot. Bonds5

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

3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (PubChem CID 118239690) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
PubChem CID118239690
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
SMILESCc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCNC2
InChIInChI=1S/C24H23N5OS/c1-14-20(17-8-5-9-18(22(25)30)21(17)31-14)24-28-19-13-26-11-10-16(19)23(29-24)27-12-15-6-3-2-4-7-15/h2-9,26H,10-13H2,1H3,(H2,25,30)(H,27,28,29)
InChIKeyKFYBWTRAUIBMIO-UHFFFAOYSA-N
XLogP4.02
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-c]azepin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 122685323
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205685
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 118239561
3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239597
[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 154501633
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239852

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide (CID 118239690) is 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is Cc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCNC2.
What is the InChIKey of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
The InChIKey is KFYBWTRAUIBMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-14-20(17-8-5-9-18(22(25)30)21(17)31-14)24-28-19-13-26-11-10-16(19)23(29-24)27-12-15-6-3-2-4-7-15/h2-9,26H,10-13H2,1H3,(H2,25,30)(H,27,28,29).
What are the key properties of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide?
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide is sourced from PubChem (CID 118239690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).