3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

C26H30ClN7O2S — CID 145047698

About 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (PubChem CID 145047698) has the molecular formula C26H30ClN7O2S and a molecular weight of 540.09 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• PubChem CID: 145047698
• Molecular Formula: C26H30ClN7O2S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.19
• IUPAC Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cn(SC)nc4C3)n2)c1
• InChI: InChI=1S/C26H30ClN7O2S/c1-15-24(23-16(2)32-36-17(23)3)29-25(20-11-19(7-8-21(20)27)35-10-6-9-28-4)30-26(15)33-12-18-13-34(37-5)31-22(18)14-33/h7-8,11,13,28H,6,9-10,12,14H2,1-5H3
• InChIKey: MZGUUWMUWULFTC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.09
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The IUPAC name of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (CID 145047698) is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The canonical SMILES for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cn(SC)nc4C3)n2)c1.

What is the InChIKey of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

The InChIKey is MZGUUWMUWULFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2S/c1-15-24(23-16(2)32-36-17(23)3)29-25(20-11-19(7-8-21(20)27)35-10-6-9-28-4)30-26(15)33-12-18-13-34(37-5)31-22(18)14-33/h7-8,11,13,28H,6,9-10,12,14H2,1-5H3.

What are the key properties of 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine?

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 540.09 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 145047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).