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

C32H33F3N6O3 — CID 172773929

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 172773929) has the molecular formula C32H33F3N6O3 and a molecular weight of 608.66 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 172773929
• Molecular Formula: C32H33F3N6O3
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.27
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)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(CN2CCOCC2)CC1
• InChI: InChI=1S/C32H33F3N6O3/c33-24-4-1-18-11-21(42)12-22(25(18)26(24)34)28-27(35)29-23(13-36-28)30(41-14-19-2-3-20(15-41)37-19)39-31(38-29)44-17-32(5-6-32)16-40-7-9-43-10-8-40/h1,4,11-13,19-20,37,42H,2-3,5-10,14-17H2/t19-,20+/i17D2
• InChIKey: NIGQKSDJHBXMAO-DYRRXJOKSA-N
• XLogP: 4.40
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 172773929) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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(CN2CCOCC2)CC1.

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

The InChIKey is NIGQKSDJHBXMAO-DYRRXJOKSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c33-24-4-1-18-11-21(42)12-22(25(18)26(24)34)28-27(35)29-23(13-36-28)30(41-14-19-2-3-20(15-41)37-19)39-31(38-29)44-17-32(5-6-32)16-40-7-9-43-10-8-40/h1,4,11-13,19-20,37,42H,2-3,5-10,14-17H2/t19-,20+/i17D2.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 608.66 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 172773929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).