1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

C27H30ClN9O2 — CID 168833157

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 168833157) has the molecular formula C27H30ClN9O2 and a molecular weight of 548.05 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 168833157
• Molecular Formula: C27H30ClN9O2
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)NC2C=CC(c3nn(C)c4ncnc(N)c34)=CC2Cl)cc1
• InChI: InChI=1S/C27H30ClN9O2/c1-15-5-8-17(9-6-15)37-21(12-20(34-37)27(2,3)13-38)33-26(39)32-19-10-7-16(11-18(19)28)23-22-24(29)30-14-31-25(22)36(4)35-23/h5-12,14,18-19,38H,13H2,1-4H3,(H2,29,30,31)(H2,32,33,39)
• InChIKey: BRBGRAFQXXNIRE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 148.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 168833157) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)CO)cc2NC(=O)NC2C=CC(c3nn(C)c4ncnc(N)c34)=CC2Cl)cc1.

What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is BRBGRAFQXXNIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN9O2/c1-15-5-8-17(9-6-15)37-21(12-20(34-37)27(2,3)13-38)33-26(39)32-19-10-7-16(11-18(19)28)23-22-24(29)30-14-31-25(22)36(4)35-23/h5-12,14,18-19,38H,13H2,1-4H3,(H2,29,30,31)(H2,32,33,39).

What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 548.05 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 168833157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).