2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

C17H18FN5O — CID 171997060

IUPAC2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCOc1cc(NC2CCN(c3ccc(C#N)c(F)c3)CC2)ncn1
InChIInChI=1S/C17H18FN5O/c1-24-17-9-16(20-11-21-17)22-13-4-6-23(7-5-13)14-3-2-12(10-19)15(18)8-14/h2-3,8-9,11,13H,4-7H2,1H3,(H,20,21,22)
InChIKeyPGOGTVGUHKFEPE-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.58
Rot. Bonds4

About 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile

2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (PubChem CID 171997060) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
PubChem CID171997060
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile
SMILESCOc1cc(NC2CCN(c3ccc(C#N)c(F)c3)CC2)ncn1
InChIInChI=1S/C17H18FN5O/c1-24-17-9-16(20-11-21-17)22-13-4-6-23(7-5-13)14-3-2-12(10-19)15(18)8-14/h2-3,8-9,11,13H,4-7H2,1H3,(H,20,21,22)
InChIKeyPGOGTVGUHKFEPE-UHFFFAOYSA-N
XLogP2.58
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 126888037
6-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)pyrimidin-4-amine
CID 126888036
N-[1-(5-bromo-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-6-methoxypyrimidin-4-amine
CID 171994045
N-[1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 126888085
6-methoxy-N-(1-quinazolin-4-ylpiperidin-4-yl)pyrimidin-4-amine
CID 126888251
6-methoxy-N-[1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126888268
6-methoxy-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126888329
N-[1-(2-cyclopropylpyrimidin-4-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 126888273
N-(1-but-2-ynylpiperidin-4-yl)-6-methoxypyrimidin-4-amine
CID 165432113
4-[4-(1-cyclobutylpiperidin-4-yl)oxypiperidin-1-yl]-2-fluorobenzonitrile
CID 69354618
6-methoxy-N-[1-(6-methyl-5,6,7,8-tetrahydrocinnolin-3-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126888327
2-fluoro-4-(3-methylpyrrolidin-1-yl)benzonitrile
CID 115367221

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile (CID 171997060) is 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is COc1cc(NC2CCN(c3ccc(C#N)c(F)c3)CC2)ncn1.
What is the InChIKey of 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is PGOGTVGUHKFEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-24-17-9-16(20-11-21-17)22-13-4-6-23(7-5-13)14-3-2-12(10-19)15(18)8-14/h2-3,8-9,11,13H,4-7H2,1H3,(H,20,21,22).
What are the key properties of 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile?
2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 327.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171997060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).