4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine

C25H22F2N6 — CID 145293582

IUPAC4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCc1cc(-c2ncc(CNc3nccc(-c4ccc(N)c(/C=C\N)c4)c3F)cc2F)ccn1
InChIInChI=1S/C25H22F2N6/c1-15-10-19(5-8-30-15)24-21(26)11-16(13-32-24)14-33-25-23(27)20(6-9-31-25)17-2-3-22(29)18(12-17)4-7-28/h2-13H,14,28-29H2,1H3,(H,31,33)/b7-4-
InChIKeyAEEZVMQHHFOUBR-DAXSKMNVSA-N
MW444.49 g/mol
LogP4.92
Rot. Bonds6

About 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine

4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine (PubChem CID 145293582) has the molecular formula C25H22F2N6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
PubChem CID145293582
Molecular FormulaC25H22F2N6
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
SMILESCc1cc(-c2ncc(CNc3nccc(-c4ccc(N)c(/C=C\N)c4)c3F)cc2F)ccn1
InChIInChI=1S/C25H22F2N6/c1-15-10-19(5-8-30-15)24-21(26)11-16(13-32-24)14-33-25-23(27)20(6-9-31-25)17-2-3-22(29)18(12-17)4-7-28/h2-13H,14,28-29H2,1H3,(H,31,33)/b7-4-
InChIKeyAEEZVMQHHFOUBR-DAXSKMNVSA-N
XLogP4.92
TPSA102.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-3-pyridinyl)-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine
CID 129033326
3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033215
5-[[[4-[4-ethenyl-5-(methylideneamino)-2-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 145293443
5-[[(3-fluoro-4-pyrazolo[1,5-a]pyrimidin-5-yl-2-pyridinyl)amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 129033419
5-[[[4-(1-amino-3-methyliminoprop-1-en-2-yl)-3-fluoro-2-pyridinyl]amino]methyl]-2-(2-methyl-4-pyridinyl)pyridine-3-carbonitrile
CID 152980930
5-fluoro-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine
CID 129033475
4-(2,1,3-benzoxadiazol-5-yl)-3-fluoro-N-[[5-fluoro-6-[(E)-pent-1-enyl]-3-pyridinyl]methyl]pyridin-2-amine;ethane;ethene
CID 145375173
3-fluoro-N-[(4-pyridin-4-ylphenyl)methyl]-4-quinolin-6-ylpyridin-2-amine
CID 129033216
N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(5-methyl-3-pyridinyl)isoquinolin-1-amine
CID 71617942
6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
CID 145293583
6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
CID 129033346
3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
CID 145293470

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine?
The IUPAC name of 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine (CID 145293582) is 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine is Cc1cc(-c2ncc(CNc3nccc(-c4ccc(N)c(/C=C\N)c4)c3F)cc2F)ccn1.
What is the InChIKey of 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine?
The InChIKey is AEEZVMQHHFOUBR-DAXSKMNVSA-N. The full InChI is InChI=1S/C25H22F2N6/c1-15-10-19(5-8-30-15)24-21(26)11-16(13-32-24)14-33-25-23(27)20(6-9-31-25)17-2-3-22(29)18(12-17)4-7-28/h2-13H,14,28-29H2,1H3,(H,31,33)/b7-4-.
What are the key properties of 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine?
4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine has a molecular weight of 444.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[(Z)-2-aminoethenyl]phenyl]-3-fluoro-N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridin-2-amine is sourced from PubChem (CID 145293582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).