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

C25H28ClN7O2 — CID 144707898

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

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (PubChem CID 144707898) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• PubChem CID: 144707898
• Molecular Formula: C25H28ClN7O2
• Molecular Weight: 494.00 g/mol
• Exact Mass: 493.20
• IUPAC Name: 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine
• SMILES: CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4cnn(C)c4C3)n2)c1
• InChI: InChI=1S/C25H28ClN7O2/c1-15-24(16(2)35-31-15)21-11-23(33-13-17-12-28-32(4)22(17)14-33)30-25(29-21)19-10-18(6-7-20(19)26)34-9-5-8-27-3/h6-7,10-12,27H,5,8-9,13-14H2,1-4H3
• InChIKey: QLBHPQWOVIYIFH-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 94.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine (CID 144707898) is 3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4cnn(C)c4C3)n2)c1.

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

The InChIKey is QLBHPQWOVIYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-15-24(16(2)35-31-15)21-11-23(33-13-17-12-28-32(4)22(17)14-33)30-25(29-21)19-10-18(6-7-20(19)26)34-9-5-8-27-3/h6-7,10-12,27H,5,8-9,13-14H2,1-4H3.

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

3-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine has a molecular weight of 494.00 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 144707898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).