7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C33H40BrFN6O — CID 175638718

About 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 175638718) has the molecular formula C33H40BrFN6O and a molecular weight of 635.63 g/mol. Its IUPAC name is 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 175638718
• Molecular Formula: C33H40BrFN6O
• Molecular Weight: 635.63 g/mol
• Exact Mass: 634.24
• IUPAC Name: 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: C[C@@]12CCC(CN(c3nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc4c3CCN(c3cccc5cccc(Br)c35)C4)C1)N2
• InChI: InChI=1S/C33H40BrFN6O/c1-32-11-8-24(38-32)17-41(19-32)30-25-10-15-40(28-7-3-5-22-4-2-6-26(34)29(22)28)18-27(25)36-31(37-30)42-21-33(12-13-33)20-39-14-9-23(35)16-39/h2-7,23-24,38H,8-21H2,1H3/t23-,24?,32-/m1/s1
• InChIKey: BAZYGHIEUSFLLT-ROMXGEAESA-N
• XLogP: 5.49
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 175638718) is 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is C[C@@]12CCC(CN(c3nc(OCC4(CN5CC[C@@H](F)C5)CC4)nc4c3CCN(c3cccc5cccc(Br)c35)C4)C1)N2.

What is the InChIKey of 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is BAZYGHIEUSFLLT-ROMXGEAESA-N. The full InChI is InChI=1S/C33H40BrFN6O/c1-32-11-8-24(38-32)17-41(19-32)30-25-10-15-40(28-7-3-5-22-4-2-6-26(34)29(22)28)18-27(25)36-31(37-30)42-21-33(12-13-33)20-39-14-9-23(35)16-39/h2-7,23-24,38H,8-21H2,1H3/t23-,24?,32-/m1/s1.

What are the key properties of 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 635.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-bromonaphthalen-1-yl)-2-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]-4-[(1R)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 175638718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).