4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile

C17H19FN6 — CID 58504604

IUPAC4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1
InChIInChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyKPRWVBNICOKGAK-CYBMUJFWSA-N
MW326.38 g/mol
LogP2.12
Rot. Bonds3

About 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile

4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 58504604) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID58504604
Molecular FormulaC17H19FN6
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1
InChIInChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1
InChIKeyKPRWVBNICOKGAK-CYBMUJFWSA-N
XLogP2.12
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 58504604) is 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](N)C2)n1.
What is the InChIKey of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is KPRWVBNICOKGAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19FN6/c1-21-17-22-15(11-4-5-12(9-19)14(18)7-11)8-16(23-17)24-6-2-3-13(20)10-24/h4-5,7-8,13H,2-3,6,10,20H2,1H3,(H,21,22,23)/t13-/m1/s1.
What are the key properties of 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 326.38 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58504604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).