4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

C21H16F3N5O2 — CID 176696628

IUPAC4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3cnc4cc(F)c(F)cc4c3)n2)cc1OC
InChIInChI=1S/C21H16F3N5O2/c1-30-18-4-3-12(7-19(18)31-2)28-21-26-10-16(24)20(29-21)27-13-5-11-6-14(22)15(23)8-17(11)25-9-13/h3-10H,1-2H3,(H2,26,27,28,29)
InChIKeyNUTIKFLBVCIXHW-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.95
Rot. Bonds6

About 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine

4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (PubChem CID 176696628) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
PubChem CID176696628
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2ncc(F)c(Nc3cnc4cc(F)c(F)cc4c3)n2)cc1OC
InChIInChI=1S/C21H16F3N5O2/c1-30-18-4-3-12(7-19(18)31-2)28-21-26-10-16(24)20(29-21)27-13-5-11-6-14(22)15(23)8-17(11)25-9-13/h3-10H,1-2H3,(H2,26,27,28,29)
InChIKeyNUTIKFLBVCIXHW-UHFFFAOYSA-N
XLogP4.95
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
5-fluoro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773415
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
2-N,4-N-bis(3-amino-4-ethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060532
2-N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 66759444
2-N-(1-benzylpiperidin-1-ium-1-yl)-4-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine
CID 22060801
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920

Frequently Asked Questions

What is the IUPAC name of 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine (CID 176696628) is 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is COc1ccc(Nc2ncc(F)c(Nc3cnc4cc(F)c(F)cc4c3)n2)cc1OC.
What is the InChIKey of 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
The InChIKey is NUTIKFLBVCIXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-30-18-4-3-12(7-19(18)31-2)28-21-26-10-16(24)20(29-21)27-13-5-11-6-14(22)15(23)8-17(11)25-9-13/h3-10H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine?
4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine has a molecular weight of 427.39 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6,7-difluoroquinolin-3-yl)-2-N-(3,4-dimethoxyphenyl)-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 176696628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).