6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile

C26H18FN5 — CID 146200077

IUPAC6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
SMILESCc1cnc2ccc(-c3ncnc(NCc4ccc5cc(C#N)ccc5c4)c3F)cc2c1
InChIInChI=1S/C26H18FN5/c1-16-8-22-11-21(6-7-23(22)29-13-16)25-24(27)26(32-15-31-25)30-14-18-3-5-19-9-17(12-28)2-4-20(19)10-18/h2-11,13,15H,14H2,1H3,(H,30,31,32)
InChIKeyOAEIEHDPPYYMEW-UHFFFAOYSA-N
MW419.46 g/mol
LogP5.78
Rot. Bonds4

About 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile

6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile (PubChem CID 146200077) has the molecular formula C26H18FN5 and a molecular weight of 419.46 g/mol. Its IUPAC name is 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
PubChem CID146200077
Molecular FormulaC26H18FN5
Molecular Weight419.46 g/mol
Exact Mass419.15
IUPAC Name6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile
SMILESCc1cnc2ccc(-c3ncnc(NCc4ccc5cc(C#N)ccc5c4)c3F)cc2c1
InChIInChI=1S/C26H18FN5/c1-16-8-22-11-21(6-7-23(22)29-13-16)25-24(27)26(32-15-31-25)30-14-18-3-5-19-9-17(12-28)2-4-20(19)10-18/h2-11,13,15H,14H2,1H3,(H,30,31,32)
InChIKeyOAEIEHDPPYYMEW-UHFFFAOYSA-N
XLogP5.78
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile (CID 146200077) is 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile is Cc1cnc2ccc(-c3ncnc(NCc4ccc5cc(C#N)ccc5c4)c3F)cc2c1.
What is the InChIKey of 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
The InChIKey is OAEIEHDPPYYMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5/c1-16-8-22-11-21(6-7-23(22)29-13-16)25-24(27)26(32-15-31-25)30-14-18-3-5-19-9-17(12-28)2-4-20(19)10-18/h2-11,13,15H,14H2,1H3,(H,30,31,32).
What are the key properties of 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile?
6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile has a molecular weight of 419.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-fluoro-6-(3-methylquinolin-6-yl)pyrimidin-4-yl]amino]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 146200077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).