5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile

C17H18FN5 — CID 166300470

IUPAC5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccnc(NC3CCC(N)CC3)n2)ccc1F
InChIInChI=1S/C17H18FN5/c18-15-6-1-11(9-12(15)10-19)16-7-8-21-17(23-16)22-14-4-2-13(20)3-5-14/h1,6-9,13-14H,2-5,20H2,(H,21,22,23)
InChIKeyPHTKKDIRNBWVKY-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.84
Rot. Bonds3

About 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile

5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 166300470) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID166300470
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-c2ccnc(NC3CCC(N)CC3)n2)ccc1F
InChIInChI=1S/C17H18FN5/c18-15-6-1-11(9-12(15)10-19)16-7-8-21-17(23-16)22-14-4-2-13(20)3-5-14/h1,6-9,13-14H,2-5,20H2,(H,21,22,23)
InChIKeyPHTKKDIRNBWVKY-UHFFFAOYSA-N
XLogP2.84
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883
4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
CID 166415972
4-N-[4-[4-(oxolan-3-ylmethoxy)phenyl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 166300660
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
4-(4-chlorophenyl)-N-piperidin-4-ylpyrimidin-2-amine
CID 54584009
3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467405
trans-(1S,3S)-3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467394
3-N-[4-(3-propan-2-yl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467378
5-[2-(oxetan-3-ylamino)pyrimidin-4-yl]-2,3-dihydro-1H-indole-7-carbonitrile
CID 130204068
2-(2-chlorophenyl)-N-[2-cyano-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]phenyl]acetamide
CID 130204505
4-N-[4-(2-methyl-1-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 140546351
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 54580034

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile (CID 166300470) is 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile is N#Cc1cc(-c2ccnc(NC3CCC(N)CC3)n2)ccc1F.
What is the InChIKey of 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is PHTKKDIRNBWVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c18-15-6-1-11(9-12(15)10-19)16-7-8-21-17(23-16)22-14-4-2-13(20)3-5-14/h1,6-9,13-14H,2-5,20H2,(H,21,22,23).
What are the key properties of 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile?
5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 311.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166300470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).