2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile

C19H20FN5O — CID 171997713

IUPAC2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESCOc1cc(N(C2CC2)C2CCN(c3cccc(F)c3C#N)C2)ncn1
InChIInChI=1S/C19H20FN5O/c1-26-19-9-18(22-12-23-19)25(13-5-6-13)14-7-8-24(11-14)17-4-2-3-16(20)15(17)10-21/h2-4,9,12-14H,5-8,11H2,1H3
InChIKeyGBWDPBOOQKEWJI-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile

2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile (PubChem CID 171997713) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile
PubChem CID171997713
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile
SMILESCOc1cc(N(C2CC2)C2CCN(c3cccc(F)c3C#N)C2)ncn1
InChIInChI=1S/C19H20FN5O/c1-26-19-9-18(22-12-23-19)25(13-5-6-13)14-7-8-24(11-14)17-4-2-3-16(20)15(17)10-21/h2-4,9,12-14H,5-8,11H2,1H3
InChIKeyGBWDPBOOQKEWJI-UHFFFAOYSA-N
XLogP2.74
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-6-[3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
CID 171999536
N-[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]-N-cyclopropyl-6-methoxypyrimidin-4-amine
CID 171995144
N-cyclopropyl-6-methoxy-N-(1-pyrazin-2-ylpyrrolidin-3-yl)pyrimidin-4-amine
CID 171705072
N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-N-cyclopropyl-6-methoxypyrimidin-4-amine
CID 171326942
N-[1-(5-bromo-6-methyl-2-pyridinyl)pyrrolidin-3-yl]-N-cyclopropyl-6-methoxypyrimidin-4-amine
CID 171999040
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048
N-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]-N-cyclopropyl-6-methoxypyrimidin-4-amine
CID 126891163
2-[(3R)-3-aminopyrrolidin-1-yl]-6-fluorobenzonitrile
CID 94340829
N-cyclopropyl-N-[1-[(3,5-difluoro-4-pyridinyl)methyl]piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 171326572
N-cyclopropyl-6-methoxy-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126891328
2-fluoro-6-[3-[methyl-(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 172903126
N-cyclopropyl-N-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-6-methoxypyrimidin-4-amine
CID 126891189

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile (CID 171997713) is 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile is COc1cc(N(C2CC2)C2CCN(c3cccc(F)c3C#N)C2)ncn1.
What is the InChIKey of 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile?
The InChIKey is GBWDPBOOQKEWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-26-19-9-18(22-12-23-19)25(13-5-6-13)14-7-8-24(11-14)17-4-2-3-16(20)15(17)10-21/h2-4,9,12-14H,5-8,11H2,1H3.
What are the key properties of 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile?
2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile has a molecular weight of 353.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl-(6-methoxypyrimidin-4-yl)amino]pyrrolidin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 171997713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).