1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

C24H22N8O2 — CID 163679960

About 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (PubChem CID 163679960) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
• PubChem CID: 163679960
• Molecular Formula: C24H22N8O2
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.19
• IUPAC Name: 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
• SMILES: [C-]#[N+]c1cc(-c2cn(C3CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1cc(C2(C)CC2)no1
• InChI: InChI=1S/C24H22N8O2/c1-24(7-8-24)18-10-19(34-31-18)30-23(33)29-16-6-3-13(9-17(16)26-2)15-11-32(14-4-5-14)22-20(15)21(25)27-12-28-22/h3,6,9-12,14H,4-5,7-8H2,1H3,(H2,25,27,28)(H2,29,30,33)
• InChIKey: DQZQEXMALIYFBK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 128.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (CID 163679960) is 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is [C-]#[N+]c1cc(-c2cn(C3CC3)c3ncnc(N)c23)ccc1NC(=O)Nc1cc(C2(C)CC2)no1.

What is the InChIKey of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The InChIKey is DQZQEXMALIYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-24(7-8-24)18-10-19(34-31-18)30-23(33)29-16-6-3-13(9-17(16)26-2)15-11-32(14-4-5-14)22-20(15)21(25)27-12-28-22/h3,6,9-12,14H,4-5,7-8H2,1H3,(H2,25,27,28)(H2,29,30,33).

What are the key properties of 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea has a molecular weight of 454.49 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-isocyanophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 163679960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).