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

C28H30F2N6O2 — CID 155774954

About 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155774954) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155774954
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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)cccc3CO)nc21
• InChI: InChI=1S/C28H30F2N6O2/c1-15(2)23-25(16(3)8-9-32-23)36-27-19(26(34-28(36)38)35-11-10-31-13-17(35)4)12-21(30)24(33-27)22-18(14-37)6-5-7-20(22)29/h5-9,12,15,17,31,37H,10-11,13-14H2,1-4H3/t17-/m0/s1
• InChIKey: WTELJZJDGYHIGN-KRWDZBQOSA-N
• XLogP: 3.84
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-4-[(2S)-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 155774954) is 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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)cccc3CO)nc21.

What is the InChIKey of 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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 WTELJZJDGYHIGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-15(2)23-25(16(3)8-9-32-23)36-27-19(26(34-28(36)38)35-11-10-31-13-17(35)4)12-21(30)24(33-27)22-18(14-37)6-5-7-20(22)29/h5-9,12,15,17,31,37H,10-11,13-14H2,1-4H3/t17-/m0/s1.

What are the key properties of 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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-(hydroxymethyl)phenyl]-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 520.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-7-[2-fluoro-6-(hydroxymethyl)phenyl]-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 155774954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).