4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C28H30F2N6O2 — CID 175817428

About 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 175817428) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 175817428
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-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(N2C[C@@H](C)NC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21
• InChI: InChI=1S/C28H30F2N6O2/c1-14(2)23-25(15(3)9-10-31-23)36-27-18(26(34-28(36)38)35-13-16(4)32-12-17(35)5)11-20(30)24(33-27)22-19(29)7-6-8-21(22)37/h6-11,14,16-17,32,37H,12-13H2,1-5H3/t16-,17+/m1/s1
• InChIKey: IILYUBLRYNJIDA-SJORKVTESA-N
• XLogP: 4.44
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 175817428) is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-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(N2C[C@@H](C)NC[C@@H]2C)c2cc(F)c(-c3c(O)cccc3F)nc21.

What is the InChIKey of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is IILYUBLRYNJIDA-SJORKVTESA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-14(2)23-25(15(3)9-10-31-23)36-27-18(26(34-28(36)38)35-13-16(4)32-12-17(35)5)11-20(30)24(33-27)22-19(29)7-6-8-21(22)37/h6-11,14,16-17,32,37H,12-13H2,1-5H3/t16-,17+/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 520.58 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 175817428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).