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

C23H22N6OS — CID 118240080

IUPAC3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESCN1CCCc2c(NCc3ccccc3)nc(-c3snc4c(C(N)=O)cccc34)nc21
InChIInChI=1S/C23H22N6OS/c1-29-12-6-11-17-21(25-13-14-7-3-2-4-8-14)26-22(27-23(17)29)19-15-9-5-10-16(20(24)30)18(15)28-31-19/h2-5,7-10H,6,11-13H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyKNHMKAUJEUIHDK-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.85
Rot. Bonds5

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

3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide (PubChem CID 118240080) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
PubChem CID118240080
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
SMILESCN1CCCc2c(NCc3ccccc3)nc(-c3snc4c(C(N)=O)cccc34)nc21
InChIInChI=1S/C23H22N6OS/c1-29-12-6-11-17-21(25-13-14-7-3-2-4-8-14)26-22(27-23(17)29)19-15-9-5-10-16(20(24)30)18(15)28-31-19/h2-5,7-10H,6,11-13H2,1H3,(H2,24,30)(H,25,26,27)
InChIKeyKNHMKAUJEUIHDK-UHFFFAOYSA-N
XLogP3.85
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118240712
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239600
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)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240095
3-[4-[(3-fluorophenyl)methylamino]-9-methyl-5,6,7,8-tetrahydropyrimido[4,5-b]azepin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239739
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
2-methoxy-1-[8-methyl-4-(thiophen-2-ylmethylamino)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]benzimidazole-4-carboxamide
CID 118240461
1-[4-(benzylamino)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-5-carboxamide
CID 122685428
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide (CID 118240080) is 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide is CN1CCCc2c(NCc3ccccc3)nc(-c3snc4c(C(N)=O)cccc34)nc21.
What is the InChIKey of 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
The InChIKey is KNHMKAUJEUIHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-29-12-6-11-17-21(25-13-14-7-3-2-4-8-14)26-22(27-23(17)29)19-15-9-5-10-16(20(24)30)18(15)28-31-19/h2-5,7-10H,6,11-13H2,1H3,(H2,24,30)(H,25,26,27).
What are the key properties of 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide?
3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide has a molecular weight of 430.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-8-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide is sourced from PubChem (CID 118240080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).