1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea

C22H30N8O2S — CID 11213565

IUPAC1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCC4CCCN4)n3)s2)o1
InChIInChI=1S/C22H30N8O2S/c1-4-16-12-25-18(32-16)7-9-24-21(31)30-22-28-14(3)19(33-22)17-10-13(2)27-20(29-17)26-11-15-6-5-8-23-15/h10,12,15,23H,4-9,11H2,1-3H3,(H,26,27,29)(H2,24,28,30,31)
InChIKeyFHLNABUBBBPQLG-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.30
Rot. Bonds9

About 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea

1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea (PubChem CID 11213565) has the molecular formula C22H30N8O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
PubChem CID11213565
Molecular FormulaC22H30N8O2S
Molecular Weight470.60 g/mol
Exact Mass470.22
IUPAC Name1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea
SMILESCCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCC4CCCN4)n3)s2)o1
InChIInChI=1S/C22H30N8O2S/c1-4-16-12-25-18(32-16)7-9-24-21(31)30-22-28-14(3)19(33-22)17-10-13(2)27-20(29-17)26-11-15-6-5-8-23-15/h10,12,15,23H,4-9,11H2,1-3H3,(H,26,27,29)(H2,24,28,30,31)
InChIKeyFHLNABUBBBPQLG-UHFFFAOYSA-N
XLogP3.30
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea (CID 11213565) is 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea is CCc1cnc(CCNC(=O)Nc2nc(C)c(-c3cc(C)nc(NCC4CCCN4)n3)s2)o1.
What is the InChIKey of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea?
The InChIKey is FHLNABUBBBPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2S/c1-4-16-12-25-18(32-16)7-9-24-21(31)30-22-28-14(3)19(33-22)17-10-13(2)27-20(29-17)26-11-15-6-5-8-23-15/h10,12,15,23H,4-9,11H2,1-3H3,(H,26,27,29)(H2,24,28,30,31).
What are the key properties of 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea?
1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea has a molecular weight of 470.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-oxazol-2-yl)ethyl]-3-[4-methyl-5-[6-methyl-2-(pyrrolidin-2-ylmethylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 11213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).