6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C26H31F2N7O — CID 122669880

About 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 122669880) has the molecular formula C26H31F2N7O and a molecular weight of 495.58 g/mol. Its IUPAC name is 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 122669880
• Molecular Formula: C26H31F2N7O
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.26
• IUPAC Name: 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C26H31F2N7O/c1-18-20-17-31-26(25-29-6-3-7-30-25)32-22(20)5-9-35(18)19-15-21(27)24(28)23(16-19)36-14-4-8-34-12-10-33(2)11-13-34/h3,6-7,15-18H,4-5,8-14H2,1-2H3
• InChIKey: GXUPINHPOZBFPE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 70.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 122669880) is 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCN2CCN(C)CC2)c1.

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

The InChIKey is GXUPINHPOZBFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O/c1-18-20-17-31-26(25-29-6-3-7-30-25)32-22(20)5-9-35(18)19-15-21(27)24(28)23(16-19)36-14-4-8-34-12-10-33(2)11-13-34/h3,6-7,15-18H,4-5,8-14H2,1-2H3.

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

6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 495.58 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,4-difluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 122669880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).