1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

C26H27F2N7O3 — CID 146428420

About 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 146428420) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 146428420
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: C=C/N=C/C=C(\N)CN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3cn(C)nc3C)cc21
• InChI: InChI=1S/C26H27F2N7O3/c1-6-30-8-7-17(29)13-34-20-9-19(18-14-33(3)32-15(18)2)31-11-16(20)12-35(26(34)36)25-23(27)21(37-4)10-22(38-5)24(25)28/h6-11,14H,1,12-13,29H2,2-5H3/b17-7-,30-8+
• InChIKey: NFMKQUCOGQFQCY-ZELPUDNVSA-N
• XLogP: 4.09
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 146428420) is 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is C=C/N=C/C=C(\N)CN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc(-c3cn(C)nc3C)cc21.

What is the InChIKey of 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is NFMKQUCOGQFQCY-ZELPUDNVSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-6-30-8-7-17(29)13-34-20-9-19(18-14-33(3)32-15(18)2)31-11-16(20)12-35(26(34)36)25-23(27)21(37-4)10-22(38-5)24(25)28/h6-11,14H,1,12-13,29H2,2-5H3/b17-7-,30-8+.

What are the key properties of 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 523.54 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-amino-4-ethenyliminobut-2-enyl]-3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 146428420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).