4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile

C29H17ClF3N5O3 — CID 172537621

About 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile

4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile (PubChem CID 172537621) has the molecular formula C29H17ClF3N5O3 and a molecular weight of 575.93 g/mol. Its IUPAC name is 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
• PubChem CID: 172537621
• Molecular Formula: C29H17ClF3N5O3
• Molecular Weight: 575.93 g/mol
• Exact Mass: 575.10
• IUPAC Name: 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(Cl)c(-c2cc3c(c4c2CCO4)c(=O)n(Cc2ncccn2)c(=O)n3Cc2cc(F)c(F)c(F)c2)c1
• InChI: InChI=1S/C29H17ClF3N5O3/c30-20-3-2-15(12-34)8-19(20)18-11-23-25(27-17(18)4-7-41-27)28(39)38(14-24-35-5-1-6-36-24)29(40)37(23)13-16-9-21(31)26(33)22(32)10-16/h1-3,5-6,8-11H,4,7,13-14H2
• InChIKey: SSIBGYXJCQGEOW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 102.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.93
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile (CID 172537621) is 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile.

What is the SMILES notation for 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?

The canonical SMILES for 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile is N#Cc1ccc(Cl)c(-c2cc3c(c4c2CCO4)c(=O)n(Cc2ncccn2)c(=O)n3Cc2cc(F)c(F)c(F)c2)c1.

What is the InChIKey of 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?

The InChIKey is SSIBGYXJCQGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF3N5O3/c30-20-3-2-15(12-34)8-19(20)18-11-23-25(27-17(18)4-7-41-27)28(39)38(14-24-35-5-1-6-36-24)29(40)37(23)13-16-9-21(31)26(33)22(32)10-16/h1-3,5-6,8-11H,4,7,13-14H2.

What are the key properties of 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile?

4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile has a molecular weight of 575.93 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile is sourced from PubChem (CID 172537621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).