2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

C25H27ClF6N6O — CID 170423920

About 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline

2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (PubChem CID 170423920) has the molecular formula C25H27ClF6N6O and a molecular weight of 576.97 g/mol. Its IUPAC name is 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
• PubChem CID: 170423920
• Molecular Formula: C25H27ClF6N6O
• Molecular Weight: 576.97 g/mol
• Exact Mass: 576.18
• IUPAC Name: 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
• SMILES: CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(N3CCNCC3C(C)C)c12
• InChI: InChI=1S/C25H27ClF6N6O/c1-5-6-11-13-21(36-24(39-4)37-23(13)38-8-7-34-9-12(38)10(2)3)19(29)22(35-11)14-15(25(30,31)32)17(27)18(28)20(33)16(14)26/h10,12,34H,5-9,33H2,1-4H3
• InChIKey: HAEYAVMPKSVPBP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.97
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The IUPAC name of 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline (CID 170423920) is 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline.

What is the SMILES notation for 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The canonical SMILES for 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is CCCc1nc(-c2c(Cl)c(N)c(F)c(F)c2C(F)(F)F)c(F)c2nc(OC)nc(N3CCNCC3C(C)C)c12.

What is the InChIKey of 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

The InChIKey is HAEYAVMPKSVPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF6N6O/c1-5-6-11-13-21(36-24(39-4)37-23(13)38-8-7-34-9-12(38)10(2)3)19(29)22(35-11)14-15(25(30,31)32)17(27)18(28)20(33)16(14)26/h10,12,34H,5-9,33H2,1-4H3.

What are the key properties of 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline?

2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline has a molecular weight of 576.97 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5,6-difluoro-3-[8-fluoro-2-methoxy-4-(2-propan-2-ylpiperazin-1-yl)-5-propylpyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170423920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).