4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine

C20H21FN8O — CID 155443619

IUPAC4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(c2cc(-c3nc(-c4ccnc(N)c4F)ccc3N=O)nc(N)n2)CC1
InChIInChI=1S/C20H21FN8O/c1-29-8-5-11(6-9-29)15-10-16(27-20(23)26-15)18-14(28-30)3-2-13(25-18)12-4-7-24-19(22)17(12)21/h2-4,7,10-11H,5-6,8-9H2,1H3,(H2,22,24)(H2,23,26,27)
InChIKeyZURUNJITCXPDHY-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.11
Rot. Bonds4

About 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine

4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 155443619) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID155443619
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN1CCC(c2cc(-c3nc(-c4ccnc(N)c4F)ccc3N=O)nc(N)n2)CC1
InChIInChI=1S/C20H21FN8O/c1-29-8-5-11(6-9-29)15-10-16(27-20(23)26-15)18-14(28-30)3-2-13(25-18)12-4-7-24-19(22)17(12)21/h2-4,7,10-11H,5-6,8-9H2,1H3,(H2,22,24)(H2,23,26,27)
InChIKeyZURUNJITCXPDHY-UHFFFAOYSA-N
XLogP3.11
TPSA136.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine (CID 155443619) is 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine is CN1CCC(c2cc(-c3nc(-c4ccnc(N)c4F)ccc3N=O)nc(N)n2)CC1.
What is the InChIKey of 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is ZURUNJITCXPDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O/c1-29-8-5-11(6-9-29)15-10-16(27-20(23)26-15)18-14(28-30)3-2-13(25-18)12-4-7-24-19(22)17(12)21/h2-4,7,10-11H,5-6,8-9H2,1H3,(H2,22,24)(H2,23,26,27).
What are the key properties of 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine?
4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 408.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-amino-3-fluoro-4-pyridinyl)-3-nitroso-2-pyridinyl]-6-(1-methylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155443619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).