2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide

C21H23FN6O2 — CID 122485241

IUPAC2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
SMILESCC1(O)CCN(c2cccc(CNC(=O)c3nc(N)nc4c(F)cccc34)n2)CC1
InChIInChI=1S/C21H23FN6O2/c1-21(30)8-10-28(11-9-21)16-7-2-4-13(25-16)12-24-19(29)18-14-5-3-6-15(22)17(14)26-20(23)27-18/h2-7,30H,8-12H2,1H3,(H,24,29)(H2,23,26,27)
InChIKeyZMPOAKLVHRSJSG-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.03
Rot. Bonds4

About 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide

2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide (PubChem CID 122485241) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
PubChem CID122485241
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide
SMILESCC1(O)CCN(c2cccc(CNC(=O)c3nc(N)nc4c(F)cccc34)n2)CC1
InChIInChI=1S/C21H23FN6O2/c1-21(30)8-10-28(11-9-21)16-7-2-4-13(25-16)12-24-19(29)18-14-5-3-6-15(22)17(14)26-20(23)27-18/h2-7,30H,8-12H2,1H3,(H,24,29)(H2,23,26,27)
InChIKeyZMPOAKLVHRSJSG-UHFFFAOYSA-N
XLogP2.03
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide?
The IUPAC name of 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide (CID 122485241) is 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide is CC1(O)CCN(c2cccc(CNC(=O)c3nc(N)nc4c(F)cccc34)n2)CC1.
What is the InChIKey of 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide?
The InChIKey is ZMPOAKLVHRSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21(30)8-10-28(11-9-21)16-7-2-4-13(25-16)12-24-19(29)18-14-5-3-6-15(22)17(14)26-20(23)27-18/h2-7,30H,8-12H2,1H3,(H,24,29)(H2,23,26,27).
What are the key properties of 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide?
2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-fluoro-N-[[6-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]methyl]quinazoline-4-carboxamide is sourced from PubChem (CID 122485241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).