4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C30H31F3N6O2 — CID 172828541

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 172828541) has the molecular formula C30H31F3N6O2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 172828541
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.26
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(F)c2n1)C1(CN(C)C)CC1
• InChI: InChI=1S/C30H31F3N6O2/c1-38(2)14-30(7-8-30)15-41-29-36-27-21(28(37-29)39-12-17-4-5-18(13-39)35-17)11-34-26(25(27)33)20-10-19(40)9-16-3-6-22(31)24(32)23(16)20/h3,6,9-11,17-18,35,40H,4-5,7-8,12-15H2,1-2H3/t17-,18+/i15D2
• InChIKey: VEZCSZFJYWLRCC-MFBWCKJLSA-N
• XLogP: 4.63
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 172828541) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(F)c2n1)C1(CN(C)C)CC1.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is VEZCSZFJYWLRCC-MFBWCKJLSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-38(2)14-30(7-8-30)15-41-29-36-27-21(28(37-29)39-12-17-4-5-18(13-39)35-17)11-34-26(25(27)33)20-10-19(40)9-16-3-6-22(31)24(32)23(16)20/h3,6,9-11,17-18,35,40H,4-5,7-8,12-15H2,1-2H3/t17-,18+/i15D2.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 566.62 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 172828541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).