cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate

C30H27F2N5O5 — CID 57194278

About cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate

cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate (PubChem CID 57194278) has the molecular formula C30H27F2N5O5 and a molecular weight of 575.57 g/mol. Its IUPAC name is cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate
• PubChem CID: 57194278
• Molecular Formula: C30H27F2N5O5
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2c(F)cc3c(c2F)N=CC(C(=O)OC2CC2)C3CC=O)c1OC
• InChI: InChI=1S/C30H27F2N5O5/c1-40-24-11-15(10-17-13-36-30(34)37-28(17)33)9-16(27(24)41-2)3-6-20-23(31)12-21-19(7-8-38)22(14-35-26(21)25(20)32)29(39)42-18-4-5-18/h8-9,11-14,18-19,22H,4-5,7,10H2,1-2H3,(H4,33,34,36,37)
• InChIKey: ROIFUTRBFBSSLG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 152.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate?

The IUPAC name of cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate (CID 57194278) is cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate.

What is the SMILES notation for cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate?

The canonical SMILES for cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2c(F)cc3c(c2F)N=CC(C(=O)OC2CC2)C3CC=O)c1OC.

What is the InChIKey of cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate?

The InChIKey is ROIFUTRBFBSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O5/c1-40-24-11-15(10-17-13-36-30(34)37-28(17)33)9-16(27(24)41-2)3-6-20-23(31)12-21-19(7-8-38)22(14-35-26(21)25(20)32)29(39)42-18-4-5-18/h8-9,11-14,18-19,22H,4-5,7,10H2,1-2H3,(H4,33,34,36,37).

What are the key properties of cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate?

cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate has a molecular weight of 575.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl 7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6,8-difluoro-4-(2-oxoethyl)-3,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 57194278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).