6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H27FN8OS — CID 146519390

About 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 146519390) has the molecular formula C23H27FN8OS and a molecular weight of 482.59 g/mol. Its IUPAC name is 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 146519390
• Molecular Formula: C23H27FN8OS
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.20
• IUPAC Name: 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCN(S(C)=O)C(C)C2)n1
• InChI: InChI=1S/C23H27FN8OS/c1-15-14-30(9-10-32(15)34(3)33)20-11-17(24)12-21(29-20)31-8-5-19-18(16(31)2)13-27-23(28-19)22-25-6-4-7-26-22/h4,6-7,11-13,15-16H,5,8-10,14H2,1-3H3
• InChIKey: PHQAKRWZJKJMFW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 91.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 146519390) is 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCN(S(C)=O)C(C)C2)n1.

What is the InChIKey of 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is PHQAKRWZJKJMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8OS/c1-15-14-30(9-10-32(15)34(3)33)20-11-17(24)12-21(29-20)31-8-5-19-18(16(31)2)13-27-23(28-19)22-25-6-4-7-26-22/h4,6-7,11-13,15-16H,5,8-10,14H2,1-3H3.

What are the key properties of 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 482.59 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-fluoro-6-(3-methyl-4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 146519390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).