5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C34H42N6O4S — CID 71141698

IUPAC5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-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(CN2CCC=CCC2)no1
InChIInChI=1S/C34H42N6O4S/c1-22(2)43-31-17-24(5)27(30-18-26(39-44-30)21-40-15-11-7-8-12-16-40)19-29(31)37-34-35-20-25(6)33(38-34)36-28-13-9-10-14-32(28)45(41,42)23(3)4/h7-10,13-14,17-20,22-23H,11-12,15-16,21H2,1-6H3,(H2,35,36,37,38)
InChIKeyASOMXCXPAZTJPS-UHFFFAOYSA-N
MW630.82 g/mol
LogP7.36
Rot. Bonds11

About 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71141698) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71141698
Molecular FormulaC34H42N6O4S
Molecular Weight630.82 g/mol
Exact Mass630.30
IUPAC Name5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-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(CN2CCC=CCC2)no1
InChIInChI=1S/C34H42N6O4S/c1-22(2)43-31-17-24(5)27(30-18-26(39-44-30)21-40-15-11-7-8-12-16-40)19-29(31)37-34-35-20-25(6)33(38-34)36-28-13-9-10-14-32(28)45(41,42)23(3)4/h7-10,13-14,17-20,22-23H,11-12,15-16,21H2,1-6H3,(H2,35,36,37,38)
InChIKeyASOMXCXPAZTJPS-UHFFFAOYSA-N
XLogP7.36
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71141698) is 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-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(CN2CCC=CCC2)no1.
What is the InChIKey of 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ASOMXCXPAZTJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-22(2)43-31-17-24(5)27(30-18-26(39-44-30)21-40-15-11-7-8-12-16-40)19-29(31)37-34-35-20-25(6)33(38-34)36-28-13-9-10-14-32(28)45(41,42)23(3)4/h7-10,13-14,17-20,22-23H,11-12,15-16,21H2,1-6H3,(H2,35,36,37,38).
What are the key properties of 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 630.82 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-methyl-2-propan-2-yloxy-5-[3-(2,3,6,7-tetrahydroazepin-1-ylmethyl)-1,2-oxazol-5-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71141698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).