6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine

C23H23FN6O3 — CID 118731592

IUPAC6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23FN6O3/c1-12-7-17(25)15-8-13(5-6-18(15)27-12)28-22-16(24)11-26-23(30-22)29-14-9-19(31-2)21(33-4)20(10-14)32-3/h5-11H,1-4H3,(H2,25,27)(H2,26,28,29,30)
InChIKeyFNLPTFNDASEHHQ-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.57
Rot. Bonds7

About 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine

6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine (PubChem CID 118731592) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine.

Molecular Properties

Compound Name6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
PubChem CID118731592
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC
InChIInChI=1S/C23H23FN6O3/c1-12-7-17(25)15-8-13(5-6-18(15)27-12)28-22-16(24)11-26-23(30-22)29-14-9-19(31-2)21(33-4)20(10-14)32-3/h5-11H,1-4H3,(H2,25,27)(H2,26,28,29,30)
InChIKeyFNLPTFNDASEHHQ-UHFFFAOYSA-N
XLogP4.57
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The IUPAC name of 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine (CID 118731592) is 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine.
What is the SMILES notation for 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The canonical SMILES for 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine is COc1cc(Nc2ncc(F)c(Nc3ccc4nc(C)cc(N)c4c3)n2)cc(OC)c1OC.
What is the InChIKey of 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
The InChIKey is FNLPTFNDASEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-12-7-17(25)15-8-13(5-6-18(15)27-12)28-22-16(24)11-26-23(30-22)29-14-9-19(31-2)21(33-4)20(10-14)32-3/h5-11H,1-4H3,(H2,25,27)(H2,26,28,29,30).
What are the key properties of 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine?
6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine has a molecular weight of 450.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-2-methylquinoline-4,6-diamine is sourced from PubChem (CID 118731592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).