2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile

C18H21FN6 — CID 172901375

IUPAC2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1nccc(NC2CCCN(c3ccc(F)cc3C#N)C2)n1
InChIInChI=1S/C18H21FN6/c1-24(2)18-21-8-7-17(23-18)22-15-4-3-9-25(12-15)16-6-5-14(19)10-13(16)11-20/h5-8,10,15H,3-4,9,12H2,1-2H3,(H,21,22,23)
InChIKeyMJUMTESMXZIKAK-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.63
Rot. Bonds4

About 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile

2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile (PubChem CID 172901375) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
PubChem CID172901375
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
SMILESCN(C)c1nccc(NC2CCCN(c3ccc(F)cc3C#N)C2)n1
InChIInChI=1S/C18H21FN6/c1-24(2)18-21-8-7-17(23-18)22-15-4-3-9-25(12-15)16-6-5-14(19)10-13(16)11-20/h5-8,10,15H,3-4,9,12H2,1-2H3,(H,21,22,23)
InChIKeyMJUMTESMXZIKAK-UHFFFAOYSA-N
XLogP2.63
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]benzonitrile
CID 175649533
2-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]-5-fluorobenzonitrile
CID 171334386
2-N,2-N-dimethyl-4-N-(1-pyridin-2-ylpiperidin-3-yl)pyrimidine-2,4-diamine
CID 172900660
3-bromo-5-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 175650072
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 172904403
4-N-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)pyrrolidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901240
2-N,2-N-dimethyl-4-N-[1-(4-methylpyrimidin-2-yl)pyrrolidin-3-yl]pyrimidine-2,4-diamine
CID 172899532
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133304646
2-N,2-N-dimethyl-4-N-[1-[2-(triazol-2-yl)ethyl]piperidin-3-yl]pyrimidine-2,4-diamine
CID 175649042
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
4-N-[1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl]-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 172901908

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile (CID 172901375) is 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile is CN(C)c1nccc(NC2CCCN(c3ccc(F)cc3C#N)C2)n1.
What is the InChIKey of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
The InChIKey is MJUMTESMXZIKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-24(2)18-21-8-7-17(23-18)22-15-4-3-9-25(12-15)16-6-5-14(19)10-13(16)11-20/h5-8,10,15H,3-4,9,12H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile?
2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile has a molecular weight of 340.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 172901375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).