4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C34H35F5N6O2 — CID 170186040

About 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 170186040) has the molecular formula C34H35F5N6O2 and a molecular weight of 654.68 g/mol. Its IUPAC name is 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 170186040
• Molecular Formula: C34H35F5N6O2
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.27
• IUPAC Name: 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N(CCN)CCCC)nc(OCC56C[C@@H](F)CN5C[C@H](F)C6)nc4c3C(F)(F)F)c12
• InChI: InChI=1S/C34H35F5N6O2/c1-3-5-10-44(11-9-40)31-26-16-41-29(25-13-24(46)12-21-8-6-7-20(4-2)27(21)25)28(34(37,38)39)30(26)42-32(43-31)47-19-33-14-22(35)17-45(33)18-23(36)15-33/h2,6-8,12-13,16,22-23,46H,3,5,9-11,14-15,17-19,40H2,1H3/t22-,23-/m1/s1
• InChIKey: GYHMNORXEMYTAL-DHIUTWEWSA-N
• XLogP: 6.02
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	6.02
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-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 170186040) is 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N(CCN)CCCC)nc(OCC56C[C@@H](F)CN5C[C@H](F)C6)nc4c3C(F)(F)F)c12.

What is the InChIKey of 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is GYHMNORXEMYTAL-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H35F5N6O2/c1-3-5-10-44(11-9-40)31-26-16-41-29(25-13-24(46)12-21-8-6-7-20(4-2)27(21)25)28(34(37,38)39)30(26)42-32(43-31)47-19-33-14-22(35)17-45(33)18-23(36)15-33/h2,6-8,12-13,16,22-23,46H,3,5,9-11,14-15,17-19,40H2,1H3/t22-,23-/m1/s1.

What are the key properties of 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 654.68 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 170186040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).