N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide

C41H46N12O6S2 — CID 67052222

IUPACN-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCC(N4CCOCC4)C3)cc(-c3nccs3)n2)o1.Cc1ccc(-c2nc(NC(=O)CN3CCNC(=O)C3C)cc(-c3nccs3)n2)o1
InChIInChI=1S/C22H26N6O3S.C19H20N6O3S/c1-15-2-3-18(31-15)21-24-17(22-23-5-11-32-22)12-19(26-21)25-20(29)14-27-6-4-16(13-27)28-7-9-30-10-8-28;1-11-3-4-14(28-11)17-22-13(19-21-6-8-29-19)9-15(24-17)23-16(26)10-25-7-5-20-18(27)12(25)2/h2-3,5,11-12,16H,4,6-10,13-14H2,1H3,(H,24,25,26,29);3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,20,27)(H,22,23,24,26)
InChIKeyIYTFHDAVUZACIW-UHFFFAOYSA-N
MW867.03 g/mol
LogP4.44
Rot. Bonds11

About N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide

N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide (PubChem CID 67052222) has the molecular formula C41H46N12O6S2 and a molecular weight of 867.03 g/mol. Its IUPAC name is N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide
PubChem CID67052222
Molecular FormulaC41H46N12O6S2
Molecular Weight867.03 g/mol
Exact Mass866.31
IUPAC NameN-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide
SMILESCc1ccc(-c2nc(NC(=O)CN3CCC(N4CCOCC4)C3)cc(-c3nccs3)n2)o1.Cc1ccc(-c2nc(NC(=O)CN3CCNC(=O)C3C)cc(-c3nccs3)n2)o1
InChIInChI=1S/C22H26N6O3S.C19H20N6O3S/c1-15-2-3-18(31-15)21-24-17(22-23-5-11-32-22)12-19(26-21)25-20(29)14-27-6-4-16(13-27)28-7-9-30-10-8-28;1-11-3-4-14(28-11)17-22-13(19-21-6-8-29-19)9-15(24-17)23-16(26)10-25-7-5-20-18(27)12(25)2/h2-3,5,11-12,16H,4,6-10,13-14H2,1H3,(H,24,25,26,29);3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,20,27)(H,22,23,24,26)
InChIKeyIYTFHDAVUZACIW-UHFFFAOYSA-N
XLogP4.44
TPSA209.87 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide (CID 67052222) is N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide is Cc1ccc(-c2nc(NC(=O)CN3CCC(N4CCOCC4)C3)cc(-c3nccs3)n2)o1.Cc1ccc(-c2nc(NC(=O)CN3CCNC(=O)C3C)cc(-c3nccs3)n2)o1.
What is the InChIKey of N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide?
The InChIKey is IYTFHDAVUZACIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S.C19H20N6O3S/c1-15-2-3-18(31-15)21-24-17(22-23-5-11-32-22)12-19(26-21)25-20(29)14-27-6-4-16(13-27)28-7-9-30-10-8-28;1-11-3-4-14(28-11)17-22-13(19-21-6-8-29-19)9-15(24-17)23-16(26)10-25-7-5-20-18(27)12(25)2/h2-3,5,11-12,16H,4,6-10,13-14H2,1H3,(H,24,25,26,29);3-4,6,8-9,12H,5,7,10H2,1-2H3,(H,20,27)(H,22,23,24,26).
What are the key properties of N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide?
N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide has a molecular weight of 867.03 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(2-methyl-3-oxopiperazin-1-yl)acetamide;N-[2-(5-methylfuran-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]-2-(3-morpholin-4-ylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 67052222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).