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

C30H36F2N6O — CID 163222991

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163222991) has the molecular formula C30H36F2N6O and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 163222991
• Molecular Formula: C30H36F2N6O
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.29
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(C(F)F)cc3ccccc13)C2
• InChI: InChI=1S/C30H36F2N6O/c1-36-11-4-6-23(36)18-39-30-34-26-17-37(27-14-20(28(31)32)13-19-5-2-3-7-24(19)27)12-10-25(26)29(35-30)38-15-21-8-9-22(16-38)33-21/h2-3,5,7,13-14,21-23,28,33H,4,6,8-12,15-18H2,1H3/t21?,22?,23-/m0/s1
• InChIKey: ZFBRSGHAHJLYHK-VNXZQDSDSA-N
• XLogP: 4.54
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.54
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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163222991) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CN1CCC[C@H]1COc1nc2c(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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is ZFBRSGHAHJLYHK-VNXZQDSDSA-N. The full InChI is InChI=1S/C30H36F2N6O/c1-36-11-4-6-23(36)18-39-30-34-26-17-37(27-14-20(28(31)32)13-19-5-2-3-7-24(19)27)12-10-25(26)29(35-30)38-15-21-8-9-22(16-38)33-21/h2-3,5,7,13-14,21-23,28,33H,4,6,8-12,15-18H2,1H3/t21?,22?,23-/m0/s1.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[3-(difluoromethyl)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 534.66 g/mol, XLogP of 4.54, 6 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-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).