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

C27H28ClN9O2 — CID 168833198

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(3-methyloxetan-3-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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 168833198) has the molecular formula C27H28ClN9O2 and a molecular weight of 546.04 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-(3-methyloxetan-3-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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 168833198
• Molecular Formula: C27H28ClN9O2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.21
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)NC2C=CC(c3nn(C)c4ncnc(N)c34)=CC2Cl)cc1
• InChI: InChI=1S/C27H28ClN9O2/c1-15-4-7-17(8-5-15)37-21(11-20(34-37)27(2)12-39-13-27)33-26(38)32-19-9-6-16(10-18(19)28)23-22-24(29)30-14-31-25(22)36(3)35-23/h4-11,14,18-19H,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,38)
• InChIKey: MZORZRWRLYRWHA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 137.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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-(3-methyloxetan-3-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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 168833198) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-[3-(3-methyloxetan-3-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-(3-methyloxetan-3-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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C3(C)COC3)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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is MZORZRWRLYRWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O2/c1-15-4-7-17(8-5-15)37-21(11-20(34-37)27(2)12-39-13-27)33-26(38)32-19-9-6-16(10-18(19)28)23-22-24(29)30-14-31-25(22)36(3)35-23/h4-11,14,18-19H,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,38).

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-(3-methyloxetan-3-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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 546.04 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 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-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 168833198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).