7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

C26H29F2N7O3 — CID 147886845

About 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 147886845) has the molecular formula C26H29F2N7O3 and a molecular weight of 525.56 g/mol. Its IUPAC name is 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 147886845
• Molecular Formula: C26H29F2N7O3
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.23
• IUPAC Name: 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: CCCn1cc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(C(/C=N/C)=C(C)N)cc32)cn1
• InChI: InChI=1S/C26H29F2N7O3/c1-6-7-33-14-17(11-32-33)35-20-8-19(18(12-30-3)15(2)29)31-10-16(20)13-34(26(35)36)25-23(27)21(37-4)9-22(38-5)24(25)28/h8-12,14H,6-7,13,29H2,1-5H3/b18-15?,30-12+
• InChIKey: UKCDBBZDWKEOQT-HYMYVDDJSA-N
• XLogP: 4.65
• 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	525.56
LogP ≤ 5	4.65
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 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 147886845) is 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

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

The canonical SMILES for 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is CCCn1cc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc(C(/C=N/C)=C(C)N)cc32)cn1.

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

The InChIKey is UKCDBBZDWKEOQT-HYMYVDDJSA-N. The full InChI is InChI=1S/C26H29F2N7O3/c1-6-7-33-14-17(11-32-33)35-20-8-19(18(12-30-3)15(2)29)31-10-16(20)13-34(26(35)36)25-23(27)21(37-4)9-22(38-5)24(25)28/h8-12,14H,6-7,13,29H2,1-5H3/b18-15?,30-12+.

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

7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 525.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-1-methyliminobut-2-en-2-yl)-3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(1-propylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 147886845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).