1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane

C35H38F2N6O — CID 145142839

About 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane

1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane (PubChem CID 145142839) has the molecular formula C35H38F2N6O and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane.

Molecular Properties

• Compound Name: 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane
• PubChem CID: 145142839
• Molecular Formula: C35H38F2N6O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.31
• IUPAC Name: 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane
• SMILES: C=C1N(c2c(F)c(C)cc(OC)c2F)Cc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2N1c1ccccn1.CC.CC
• InChI: InChI=1S/C31H26F2N6O.2C2H6/c1-19-13-25(40-3)29(33)30(28(19)32)38-17-22-16-36-23(14-24(22)39(20(38)2)27-7-4-5-12-35-27)21-8-9-26(37-15-21)31(18-34)10-6-11-31;2*1-2/h4-5,7-9,12-16H,2,6,10-11,17H2,1,3H3;2*1-2H3
• InChIKey: PXJOJASRUJIWPB-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 78.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane?

The IUPAC name of 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane (CID 145142839) is 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane.

What is the SMILES notation for 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane?

The canonical SMILES for 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane is C=C1N(c2c(F)c(C)cc(OC)c2F)Cc2cnc(-c3ccc(C4(C#N)CCC4)nc3)cc2N1c1ccccn1.CC.CC.

What is the InChIKey of 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane?

The InChIKey is PXJOJASRUJIWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O.2C2H6/c1-19-13-25(40-3)29(33)30(28(19)32)38-17-22-16-36-23(14-24(22)39(20(38)2)27-7-4-5-12-35-27)21-8-9-26(37-15-21)31(18-34)10-6-11-31;2*1-2/h4-5,7-9,12-16H,2,6,10-11,17H2,1,3H3;2*1-2H3.

What are the key properties of 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane?

1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane has a molecular weight of 596.73 g/mol, XLogP of 8.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-2-methylidene-1-pyridin-2-yl-4H-pyrido[4,3-d]pyrimidin-7-yl]-2-pyridinyl]cyclobutane-1-carbonitrile;ethane is sourced from PubChem (CID 145142839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).