3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

C₂₈H₃₀ClF₅N₆O₂ — CID 172577768

About 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (PubChem CID 172577768) has the molecular formula C₂₈H₃₀ClF₅N₆O₂ and a molecular weight of 613.03 g/mol. Its IUPAC name is 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

• Compound Name: 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• PubChem CID: 172577768
• Molecular Formula: C₂₈H₃₀ClF₅N₆O₂
• Molecular Weight: 613.03 g/mol
• Exact Mass: 612.20
• IUPAC Name: 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
• SMILES: C[C@H]1NCC[C@H]1N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc(Cl)c3C(F)(F)F)ncc12
• InChI: InChI=1S/C28H30ClF5N6O2/c1-14-20(4-6-35-14)39(2)25-18-11-36-23(17-8-16(41)9-19(29)21(17)28(32,33)34)22(31)24(18)37-26(38-25)42-13-27-5-3-7-40(27)12-15(30)10-27/h8-9,11,14-15,20,35,41H,3-7,10,12-13H2,1-2H3/t14-,15-,20-,27+/m1/s1
• InChIKey: PWCLCEAVLGPRKG-CNADZVFWSA-N
• XLogP: 5.35
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.03
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The IUPAC name of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (CID 172577768) is 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

What is the SMILES notation for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The canonical SMILES for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is C[C@H]1NCC[C@H]1N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc(Cl)c3C(F)(F)F)ncc12.

What is the InChIKey of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

The InChIKey is PWCLCEAVLGPRKG-CNADZVFWSA-N. The full InChI is InChI=1S/C28H30ClF5N6O2/c1-14-20(4-6-35-14)39(2)25-18-11-36-23(17-8-16(41)9-19(29)21(17)28(32,33)34)22(31)24(18)37-26(38-25)42-13-27-5-3-7-40(27)12-15(30)10-27/h8-9,11,14-15,20,35,41H,3-7,10,12-13H2,1-2H3/t14-,15-,20-,27+/m1/s1.

What are the key properties of 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?

3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol has a molecular weight of 613.03 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 172577768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172577768 — identifiers, structure, computed properties (public domain)

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