6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile

C25H20FN5 — CID 129033346

IUPAC6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
SMILESC/C=C/c1cc(-c2ncnc(NCc3ccc4cc(C#N)ccc4c3)c2F)ccc1N
InChIInChI=1S/C25H20FN5/c1-2-3-20-12-21(8-9-22(20)28)24-23(26)25(31-15-30-24)29-14-17-5-7-18-10-16(13-27)4-6-19(18)11-17/h2-12,15H,14,28H2,1H3,(H,29,30,31)/b3-2+
InChIKeyAMFZFTOLEPWUSR-NSCUHMNNSA-N
MW409.47 g/mol
LogP5.53
Rot. Bonds5

About 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile

6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile (PubChem CID 129033346) has the molecular formula C25H20FN5 and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
PubChem CID129033346
Molecular FormulaC25H20FN5
Molecular Weight409.47 g/mol
Exact Mass409.17
IUPAC Name6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
SMILESC/C=C/c1cc(-c2ncnc(NCc3ccc4cc(C#N)ccc4c3)c2F)ccc1N
InChIInChI=1S/C25H20FN5/c1-2-3-20-12-21(8-9-22(20)28)24-23(26)25(31-15-30-24)29-14-17-5-7-18-10-16(13-27)4-6-19(18)11-17/h2-12,15H,14,28H2,1H3,(H,29,30,31)/b3-2+
InChIKeyAMFZFTOLEPWUSR-NSCUHMNNSA-N
XLogP5.53
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
CID 146200077
6-[[(5-fluoro-6-methylpyrimidin-4-yl)amino]methyl]naphthalene-2-carbonitrile
CID 145293457
3-[[(5-fluoro-6-quinolin-6-ylpyrimidin-4-yl)amino]methyl]quinoline-7-carbonitrile
CID 129033158
5-fluoro-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-6-(2-methylquinolin-6-yl)pyrimidin-4-amine
CID 129033475
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
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
3-[[[4-[3-ethenyl-4-(methylideneamino)phenyl]-3-fluoro-2-pyridinyl]amino]methyl]quinoline-7-carbonitrile
CID 145293470
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
CID 145293583
5-fluoro-6-(1-methylindol-5-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
CID 158199629
4-[[(6-amino-5-chloropyrimidin-4-yl)amino]methyl]benzonitrile
CID 106811841
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile (CID 129033346) is 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile is C/C=C/c1cc(-c2ncnc(NCc3ccc4cc(C#N)ccc4c3)c2F)ccc1N.
What is the InChIKey of 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The InChIKey is AMFZFTOLEPWUSR-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H20FN5/c1-2-3-20-12-21(8-9-22(20)28)24-23(26)25(31-15-30-24)29-14-17-5-7-18-10-16(13-27)4-6-19(18)11-17/h2-12,15H,14,28H2,1H3,(H,29,30,31)/b3-2+.
What are the key properties of 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile has a molecular weight of 409.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[6-[4-amino-3-[(E)-prop-1-enyl]phenyl]-5-fluoropyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 129033346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).