3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

C29H31ClF4N6O3 — CID 175812704

About 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (PubChem CID 175812704) has the molecular formula C29H31ClF4N6O3 and a molecular weight of 627.08 g/mol. Its IUPAC name is 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• PubChem CID: 175812704
• Molecular Formula: C29H31ClF4N6O3
• Molecular Weight: 627.08 g/mol
• Exact Mass: 626.23
• IUPAC Name: 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C1(C([2H])([2H])N2CCOCC2)CC1
• InChI: InChI=1S/C29H31ClF4N6O3/c30-21-10-18(41)9-19(22(21)29(32,33)34)24-23(31)25-20(11-35-24)26(40-12-16-1-2-17(13-40)36-16)38-27(37-25)43-15-28(3-4-28)14-39-5-7-42-8-6-39/h9-11,16-17,36,41H,1-8,12-15H2/t16-,17+/i14D2,15D2
• InChIKey: BGRNWWMEZGTNIA-FHJDQSFKSA-N
• XLogP: 4.64
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.08
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (CID 175812704) is 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

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

The canonical SMILES for 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1)C1(C([2H])([2H])N2CCOCC2)CC1.

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

The InChIKey is BGRNWWMEZGTNIA-FHJDQSFKSA-N. The full InChI is InChI=1S/C29H31ClF4N6O3/c30-21-10-18(41)9-19(22(21)29(32,33)34)24-23(31)25-20(11-35-24)26(40-12-16-1-2-17(13-40)36-16)38-27(37-25)43-15-28(3-4-28)14-39-5-7-42-8-6-39/h9-11,16-17,36,41H,1-8,12-15H2/t16-,17+/i14D2,15D2.

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

3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol has a molecular weight of 627.08 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 175812704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).