1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile

C27H24F2N4O3 — CID 122474005

About 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 122474005) has the molecular formula C27H24F2N4O3 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 122474005
• Molecular Formula: C27H24F2N4O3
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile
• SMILES: CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccc(C4(C#N)CC4)cc3)cc21
• InChI: InChI=1S/C27H24F2N4O3/c1-4-32-20-11-19(16-5-7-18(8-6-16)27(15-30)9-10-27)31-13-17(20)14-33(26(32)34)25-23(28)21(35-2)12-22(36-3)24(25)29/h5-8,11-13H,4,9-10,14H2,1-3H3
• InChIKey: TZNKQRCBGXOLHT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 78.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile (CID 122474005) is 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile is CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3ccc(C4(C#N)CC4)cc3)cc21.

What is the InChIKey of 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is TZNKQRCBGXOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O3/c1-4-32-20-11-19(16-5-7-18(8-6-16)27(15-30)9-10-27)31-13-17(20)14-33(26(32)34)25-23(28)21(35-2)12-22(36-3)24(25)29/h5-8,11-13H,4,9-10,14H2,1-3H3.

What are the key properties of 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile?

1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 490.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-ethyl-2-oxo-4H-pyrido[4,3-d]pyrimidin-7-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 122474005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).