2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile

C17H19FN6 — CID 171996840

IUPAC2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
SMILESCN(C)c1cc(NC2CCN(c3c(F)cccc3C#N)C2)ncn1
InChIInChI=1S/C17H19FN6/c1-23(2)16-8-15(20-11-21-16)22-13-6-7-24(10-13)17-12(9-19)4-3-5-14(17)18/h3-5,8,11,13H,6-7,10H2,1-2H3,(H,20,21,22)
InChIKeyNWOLTLMTJPPGND-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.24
Rot. Bonds4

About 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile

2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 171996840) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
PubChem CID171996840
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile
SMILESCN(C)c1cc(NC2CCN(c3c(F)cccc3C#N)C2)ncn1
InChIInChI=1S/C17H19FN6/c1-23(2)16-8-15(20-11-21-16)22-13-6-7-24(10-13)17-12(9-19)4-3-5-14(17)18/h3-5,8,11,13H,6-7,10H2,1-2H3,(H,20,21,22)
InChIKeyNWOLTLMTJPPGND-UHFFFAOYSA-N
XLogP2.24
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]benzonitrile
CID 171997109
2-[[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 172901514
3-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-5-fluorobenzonitrile
CID 171997012
4-[6-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 127922109
6-N-[1-(6-chloroquinoxalin-2-yl)pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171997536
6-N-cyclopentyl-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 122281906
5-chloro-2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 171998445
6-N-[1-[(3-bromophenyl)methyl]pyrrolidin-3-yl]-4-N,4-N-dimethylpyrimidine-4,6-diamine
CID 171998555
2-fluoro-6-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996388
4-N,4-N-dimethyl-6-N-[1-(1,3-oxazol-2-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 126888667
4-N,4-N-dimethyl-6-N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrimidine-4,6-diamine
CID 171998479
3-fluoro-2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 166605404

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile (CID 171996840) is 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile is CN(C)c1cc(NC2CCN(c3c(F)cccc3C#N)C2)ncn1.
What is the InChIKey of 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is NWOLTLMTJPPGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-23(2)16-8-15(20-11-21-16)22-13-6-7-24(10-13)17-12(9-19)4-3-5-14(17)18/h3-5,8,11,13H,6-7,10H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile?
2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(dimethylamino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 171996840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).