5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C38H52N8O5S — CID 59764517

IUPAC5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCN(CCN3CCOCC3)CC2)no1
InChIInChI=1S/C38H52N8O5S/c1-26(2)50-35-21-28(5)31(34-22-30(43-51-34)25-46-15-13-44(14-16-46)11-12-45-17-19-49-20-18-45)23-33(35)41-38-39-24-29(6)37(42-38)40-32-9-7-8-10-36(32)52(47,48)27(3)4/h7-10,21-24,26-27H,11-20,25H2,1-6H3,(H2,39,40,41,42)
InChIKeyKTHPARNHJSYKOI-UHFFFAOYSA-N
MW732.95 g/mol
LogP5.65
Rot. Bonds14

About 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764517) has the molecular formula C38H52N8O5S and a molecular weight of 732.95 g/mol. Its IUPAC name is 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764517
Molecular FormulaC38H52N8O5S
Molecular Weight732.95 g/mol
Exact Mass732.38
IUPAC Name5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCN(CCN3CCOCC3)CC2)no1
InChIInChI=1S/C38H52N8O5S/c1-26(2)50-35-21-28(5)31(34-22-30(43-51-34)25-46-15-13-44(14-16-46)11-12-45-17-19-49-20-18-45)23-33(35)41-38-39-24-29(6)37(42-38)40-32-9-7-8-10-36(32)52(47,48)27(3)4/h7-10,21-24,26-27H,11-20,25H2,1-6H3,(H2,39,40,41,42)
InChIKeyKTHPARNHJSYKOI-UHFFFAOYSA-N
XLogP5.65
TPSA138.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine 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 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764517) is 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCN(CCN3CCOCC3)CC2)no1.
What is the InChIKey of 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KTHPARNHJSYKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N8O5S/c1-26(2)50-35-21-28(5)31(34-22-30(43-51-34)25-46-15-13-44(14-16-46)11-12-45-17-19-49-20-18-45)23-33(35)41-38-39-24-29(6)37(42-38)40-32-9-7-8-10-36(32)52(47,48)27(3)4/h7-10,21-24,26-27H,11-20,25H2,1-6H3,(H2,39,40,41,42).
What are the key properties of 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 732.95 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-methyl-5-[3-[[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).