4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile

C19H22F2N6 — CID 68981951

IUPAC4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile
SMILESCCN(CC1CCNCC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1
InChIInChI=1S/C19H22F2N6/c1-2-27(11-13-3-5-23-6-4-13)19-9-18(24-12-25-19)26-17-8-15(20)14(10-22)7-16(17)21/h7-9,12-13,23H,2-6,11H2,1H3,(H,24,25,26)
InChIKeyKJTFBBHMRHWTCB-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.20
Rot. Bonds6

About 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile

4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile (PubChem CID 68981951) has the molecular formula C19H22F2N6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile
PubChem CID68981951
Molecular FormulaC19H22F2N6
Molecular Weight372.42 g/mol
Exact Mass372.19
IUPAC Name4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile
SMILESCCN(CC1CCNCC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1
InChIInChI=1S/C19H22F2N6/c1-2-27(11-13-3-5-23-6-4-13)19-9-18(24-12-25-19)26-17-8-15(20)14(10-22)7-16(17)21/h7-9,12-13,23H,2-6,11H2,1H3,(H,24,25,26)
InChIKeyKJTFBBHMRHWTCB-UHFFFAOYSA-N
XLogP3.20
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile (CID 68981951) is 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile is CCN(CC1CCNCC1)c1cc(Nc2cc(F)c(C#N)cc2F)ncn1.
What is the InChIKey of 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile?
The InChIKey is KJTFBBHMRHWTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6/c1-2-27(11-13-3-5-23-6-4-13)19-9-18(24-12-25-19)26-17-8-15(20)14(10-22)7-16(17)21/h7-9,12-13,23H,2-6,11H2,1H3,(H,24,25,26).
What are the key properties of 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile?
4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile has a molecular weight of 372.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[ethyl(piperidin-4-ylmethyl)amino]pyrimidin-4-yl]amino]-2,5-difluorobenzonitrile is sourced from PubChem (CID 68981951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).