4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

C30H31F3N6O2 — CID 170186792

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 170186792) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 170186792
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: CN1CCCC1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(C(F)F)c2n1
• InChI: InChI=1S/C30H31F3N6O2/c1-38-9-3-5-19(38)15-41-30-36-27-22(29(37-30)39-13-17-7-8-18(14-39)35-17)12-34-26(25(27)28(32)33)21-11-20(40)10-16-4-2-6-23(31)24(16)21/h2,4,6,10-12,17-19,28,35,40H,3,5,7-9,13-15H2,1H3
• InChIKey: YNONGDKMFPVTRR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (CID 170186792) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is CN1CCCC1COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(C(F)F)c2n1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The InChIKey is YNONGDKMFPVTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-38-9-3-5-19(38)15-41-30-36-27-22(29(37-30)39-13-17-7-8-18(14-39)35-17)12-34-26(25(27)28(32)33)21-11-20(40)10-16-4-2-6-23(31)24(16)21/h2,4,6,10-12,17-19,28,35,40H,3,5,7-9,13-15H2,1H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 564.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 170186792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).