4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H33F4N7O — CID 170186636

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170186636) has the molecular formula C33H33F4N7O and a molecular weight of 619.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170186636
• Molecular Formula: C33H33F4N7O
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N(CC)CC)C5)nc4c3C(F)(F)F)c12
• InChI: InChI=1S/C33H33F4N7O/c1-4-23-26(34)10-7-18-11-22(45)12-24(27(18)23)29-28(33(35,36)37)30-25(13-38-29)31(43-14-19-8-9-20(15-43)39-19)41-32(40-30)44-16-21(17-44)42(5-2)6-3/h1,7,10-13,19-21,39,45H,5-6,8-9,14-17H2,2-3H3
• InChIKey: MJNTVOIKQHVEQJ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170186636) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(N5CC(N(CC)CC)C5)nc4c3C(F)(F)F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is MJNTVOIKQHVEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N7O/c1-4-23-26(34)10-7-18-11-22(45)12-24(27(18)23)29-28(33(35,36)37)30-25(13-38-29)31(43-14-19-8-9-20(15-43)39-19)41-32(40-30)44-16-21(17-44)42(5-2)6-3/h1,7,10-13,19-21,39,45H,5-6,8-9,14-17H2,2-3H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 619.67 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170186636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).