6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C30H34F2N6OS — CID 155774839

About 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155774839) has the molecular formula C30H34F2N6OS and a molecular weight of 564.71 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155774839
• Molecular Formula: C30H34F2N6OS
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(F)cccc3SC(C)C)nc21
• InChI: InChI=1S/C30H34F2N6OS/c1-16(2)25-27(18(5)10-11-34-25)38-29-20(28(36-30(38)39)37-13-12-33-15-19(37)6)14-22(32)26(35-29)24-21(31)8-7-9-23(24)40-17(3)4/h7-11,14,16-17,19,33H,12-13,15H2,1-6H3/t19-/m0/s1
• InChIKey: REJPGLSRUDHJND-IBGZPJMESA-N
• XLogP: 5.85
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 155774839) is 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCNC[C@@H]2C)c2cc(F)c(-c3c(F)cccc3SC(C)C)nc21.

What is the InChIKey of 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is REJPGLSRUDHJND-IBGZPJMESA-N. The full InChI is InChI=1S/C30H34F2N6OS/c1-16(2)25-27(18(5)10-11-34-25)38-29-20(28(36-30(38)39)37-13-12-33-15-19(37)6)14-22(32)26(35-29)24-21(31)8-7-9-23(24)40-17(3)4/h7-11,14,16-17,19,33H,12-13,15H2,1-6H3/t19-/m0/s1.

What are the key properties of 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 564.71 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-(2-fluoro-6-propan-2-ylsulfanylphenyl)-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155774839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).