7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C27H26ClF5N6O — CID 172556376

About 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 172556376) has the molecular formula C27H26ClF5N6O and a molecular weight of 580.99 g/mol. Its IUPAC name is 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 172556376
• Molecular Formula: C27H26ClF5N6O
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.18
• IUPAC Name: 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(NC45CC(C4)C5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1
• InChI: InChI=1S/C27H26ClF5N6O/c28-18-5-15(34)4-16(19(18)27(31,32)33)21-20(30)22-17(10-35-21)23(38-25-6-13(7-25)8-25)37-24(36-22)40-12-26-2-1-3-39(26)11-14(29)9-26/h4-5,10,13-14H,1-3,6-9,11-12,34H2,(H,36,37,38)/t13?,14-,25?,26+/m1/s1
• InChIKey: FZHKPKQUGKUMDN-OJUKWOTASA-N
• XLogP: 6.00
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 172556376) is 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is Nc1cc(Cl)c(C(F)(F)F)c(-c2ncc3c(NC45CC(C4)C5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1.

What is the InChIKey of 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is FZHKPKQUGKUMDN-OJUKWOTASA-N. The full InChI is InChI=1S/C27H26ClF5N6O/c28-18-5-15(34)4-16(19(18)27(31,32)33)21-20(30)22-17(10-35-21)23(38-25-6-13(7-25)8-25)37-24(36-22)40-12-26-2-1-3-39(26)11-14(29)9-26/h4-5,10,13-14H,1-3,6-9,11-12,34H2,(H,36,37,38)/t13?,14-,25?,26+/m1/s1.

What are the key properties of 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 580.99 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172556376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).