1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate

About 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate

1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 19081685) has the molecular formula C28H25FN5O5- and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name	1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID	19081685
Molecular Formula	C28H25FN5O5-
Molecular Weight	530.54 g/mol
Exact Mass	530.18
IUPAC Name	1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILES	COc1cc(Cc2cnc(N)nc2N)cc(/C=C/c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)c1OC
InChI	InChI=1S/C28H26FN5O5/c1-38-23-9-14(8-17-12-32-28(31)33-26(17)30)7-16(25(23)39-2)4-3-15-10-22-19(11-21(15)29)24(35)20(27(36)37)13-34(22)18-5-6-18/h3-4,7,9-13,18H,5-6,8H2,1-2H3,(H,36,37)(H4,30,31,32,33)/p-1/b4-3+
InChIKey	VKZKXSYTOPBZBY-ONEGZZNKSA-M
XLogP	2.57
TPSA	158.41 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The IUPAC name of 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 19081685) is 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)c1OC.

What is the InChIKey of 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

The InChIKey is VKZKXSYTOPBZBY-ONEGZZNKSA-M. The full InChI is InChI=1S/C28H26FN5O5/c1-38-23-9-14(8-17-12-32-28(31)33-26(17)30)7-16(25(23)39-2)4-3-15-10-22-19(11-21(15)29)24(35)20(27(36)37)13-34(22)18-5-6-18/h3-4,7,9-13,18H,5-6,8H2,1-2H3,(H,36,37)(H4,30,31,32,33)/p-1/b4-3+.

What are the key properties of 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate?

1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 530.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[(E)-2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethenyl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19081685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).