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

C24H23N5OS — CID 118239561

IUPAC1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
SMILESCN1CCc2c(nc(-c3scc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C24H23N5OS/c1-29-11-10-18-20(13-29)27-24(28-23(18)26-12-15-6-3-2-4-7-15)21-16-8-5-9-17(22(25)30)19(16)14-31-21/h2-9,14H,10-13H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyIHRWHUVNMMTHRA-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.06
Rot. Bonds5

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

1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide (PubChem CID 118239561) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
PubChem CID118239561
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
SMILESCN1CCc2c(nc(-c3scc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1
InChIInChI=1S/C24H23N5OS/c1-29-11-10-18-20(13-29)27-24(28-23(18)26-12-15-6-3-2-4-7-15)21-16-8-5-9-17(22(25)30)19(16)14-31-21/h2-9,14H,10-13H2,1H3,(H2,25,30)(H,26,27,28)
InChIKeyIHRWHUVNMMTHRA-UHFFFAOYSA-N
XLogP4.06
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(benzylamino)-8-methyl-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239597
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492
[3-[[[2-(7-carbamoyl-2H-indazol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205401
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118240080
[3-[[[2-(7-carbamoyl-2-methyl-1H-indol-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205322
[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205409
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239690
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide (CID 118239561) is 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide is CN1CCc2c(nc(-c3scc4c(C(N)=O)cccc34)nc2NCc2ccccc2)C1.
What is the InChIKey of 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
The InChIKey is IHRWHUVNMMTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-29-11-10-18-20(13-29)27-24(28-23(18)26-12-15-6-3-2-4-7-15)21-16-8-5-9-17(22(25)30)19(16)14-31-21/h2-9,14H,10-13H2,1H3,(H2,25,30)(H,26,27,28).
What are the key properties of 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide?
1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide is sourced from PubChem (CID 118239561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).