1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

C28H40BrN7O2 — CID 166956355

About 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 166956355) has the molecular formula C28H40BrN7O2 and a molecular weight of 586.58 g/mol. Its IUPAC name is 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 166956355
• Molecular Formula: C28H40BrN7O2
• Molecular Weight: 586.58 g/mol
• Exact Mass: 585.24
• IUPAC Name: 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1CC[C@H](n2cc(Br)c3c(N)ncnc32)O1
• InChI: InChI=1S/C28H40BrN7O2/c1-18(2)35(14-6-13-31-27(37)34-20-9-7-19(8-10-20)28(3,4)5)15-21-11-12-23(38-21)36-16-22(29)24-25(30)32-17-33-26(24)36/h7-10,16-18,21,23H,6,11-15H2,1-5H3,(H2,30,32,33)(H2,31,34,37)/t21-,23+/m0/s1
• InChIKey: ZWTALROCEQCGLM-JTHBVZDNSA-N
• XLogP: 5.67
• TPSA: 110.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 166956355) is 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1CC[C@H](n2cc(Br)c3c(N)ncnc32)O1.

What is the InChIKey of 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is ZWTALROCEQCGLM-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H40BrN7O2/c1-18(2)35(14-6-13-31-27(37)34-20-9-7-19(8-10-20)28(3,4)5)15-21-11-12-23(38-21)36-16-22(29)24-25(30)32-17-33-26(24)36/h7-10,16-18,21,23H,6,11-15H2,1-5H3,(H2,30,32,33)(H2,31,34,37)/t21-,23+/m0/s1.

What are the key properties of 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 586.58 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 166956355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).