4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

C30H38F2N6O — CID 163223013

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 163223013) has the molecular formula C30H38F2N6O and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
• PubChem CID: 163223013
• Molecular Formula: C30H38F2N6O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.31
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(C(F)F)cc3ccccc13)C2
• InChI: InChI=1S/C25H27F2N5O.C5H11N/c1-33-25-29-21-14-31(22-11-16(23(26)27)10-15-4-2-3-5-19(15)22)9-8-20(21)24(30-25)32-12-17-6-7-18(13-32)28-17;1-6-4-2-3-5-6/h2-5,10-11,17-18,23,28H,6-9,12-14H2,1H3;2-5H2,1H3
• InChIKey: WBQQKOOKLRXLCC-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine (CID 163223013) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(C(F)F)cc3ccccc13)C2.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

The InChIKey is WBQQKOOKLRXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O.C5H11N/c1-33-25-29-21-14-31(22-11-16(23(26)27)10-15-4-2-3-5-19(15)22)9-8-20(21)24(30-25)32-12-17-6-7-18(13-32)28-17;1-6-4-2-3-5-6/h2-5,10-11,17-18,23,28H,6-9,12-14H2,1H3;2-5H2,1H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 536.67 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 163223013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).