7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane

C33H45F4N7O3 — CID 170594773

About 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane

7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane (PubChem CID 170594773) has the molecular formula C33H45F4N7O3 and a molecular weight of 663.76 g/mol. Its IUPAC name is 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
• PubChem CID: 170594773
• Molecular Formula: C33H45F4N7O3
• Molecular Weight: 663.76 g/mol
• Exact Mass: 663.35
• IUPAC Name: 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane
• SMILES: CC.Cc1c(F)c(N)cc(-c2nc(OC(C)CC3CCN3)c3c(N)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1CC(F)F
• InChI: InChI=1S/C31H39F4N7O3.C2H6/c1-16(11-18-3-6-38-18)45-29-23-27(25(35)26(39-29)20-12-21(36)24(34)17(2)19(20)13-22(32)33)40-30(41-28(23)37)44-15-31(4-5-31)14-42-7-9-43-10-8-42;1-2/h12,16,18,22,38H,3-11,13-15,36H2,1-2H3,(H2,37,40,41);1-2H3
• InChIKey: LNFLQCPPWBHELZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 133.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.76
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?

The IUPAC name of 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane (CID 170594773) is 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane is CC.Cc1c(F)c(N)cc(-c2nc(OC(C)CC3CCN3)c3c(N)nc(OCC4(CN5CCOCC5)CC4)nc3c2F)c1CC(F)F.

What is the InChIKey of 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?

The InChIKey is LNFLQCPPWBHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N7O3.C2H6/c1-16(11-18-3-6-38-18)45-29-23-27(25(35)26(39-29)20-12-21(36)24(34)17(2)19(20)13-22(32)33)40-30(41-28(23)37)44-15-31(4-5-31)14-42-7-9-43-10-8-42;1-2/h12,16,18,22,38H,3-11,13-15,36H2,1-2H3,(H2,37,40,41);1-2H3.

What are the key properties of 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane?

7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane has a molecular weight of 663.76 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-2-(2,2-difluoroethyl)-4-fluoro-3-methylphenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 170594773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).