2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

C20H24N6O2S — CID 57428296

IUPAC2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCCC(CN)C3)cc(-c3nccs3)n2)o1
InChIInChI=1S/C20H24N6O2S/c1-13-4-5-16(28-13)19-23-15(20-22-6-8-29-20)9-17(25-19)24-18(27)12-26-7-2-3-14(10-21)11-26/h4-6,8-9,14H,2-3,7,10-12,21H2,1H3,(H,23,24,25,27)
InChIKeyQXLBQAVNUKIAAZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.78
Rot. Bonds6

About 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide

2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (PubChem CID 57428296) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
PubChem CID57428296
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCCC(CN)C3)cc(-c3nccs3)n2)o1
InChIInChI=1S/C20H24N6O2S/c1-13-4-5-16(28-13)19-23-15(20-22-6-8-29-20)9-17(25-19)24-18(27)12-26-7-2-3-14(10-21)11-26/h4-6,8-9,14H,2-3,7,10-12,21H2,1H3,(H,23,24,25,27)
InChIKeyQXLBQAVNUKIAAZ-UHFFFAOYSA-N
XLogP2.78
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide (CID 57428296) is 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is Cc1ccc(-c2nc(NC(=O)CN3CCCC(CN)C3)cc(-c3nccs3)n2)o1.
What is the InChIKey of 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
The InChIKey is QXLBQAVNUKIAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-13-4-5-16(28-13)19-23-15(20-22-6-8-29-20)9-17(25-19)24-18(27)12-26-7-2-3-14(10-21)11-26/h4-6,8-9,14H,2-3,7,10-12,21H2,1H3,(H,23,24,25,27).
What are the key properties of 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide?
2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)piperidin-1-yl]-N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 57428296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).