4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C24H23F3N6O3S — CID 58182541

About 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182541) has the molecular formula C24H23F3N6O3S and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182541
• Molecular Formula: C24H23F3N6O3S
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.15
• IUPAC Name: 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cnc(N(C)C)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C24H23F3N6O3S/c1-12(6-17(35)20-14-4-5-19(36)32-21(14)31-11-30-20)23-29-10-18(37-23)16(34)8-13-7-15(24(25,26)27)22(28-9-13)33(2)3/h7,9-12H,4-6,8H2,1-3H3,(H,30,31,32,36)/t12-/m0/s1
• InChIKey: PYLALTDKAOYHBU-LBPRGKRZSA-N
• XLogP: 4.10
• TPSA: 118.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182541) is 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1ncc(C(=O)Cc2cnc(N(C)C)c(C(F)(F)F)c2)s1.

What is the InChIKey of 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PYLALTDKAOYHBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H23F3N6O3S/c1-12(6-17(35)20-14-4-5-19(36)32-21(14)31-11-30-20)23-29-10-18(37-23)16(34)8-13-7-15(24(25,26)27)22(28-9-13)33(2)3/h7,9-12H,4-6,8H2,1-3H3,(H,30,31,32,36)/t12-/m0/s1.

What are the key properties of 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 532.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[5-[2-[6-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]acetyl]-1,3-thiazol-2-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).