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

C29H41BrN6O4 — CID 165035293

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

1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 165035293) has the molecular formula C29H41BrN6O4 and a molecular weight of 617.59 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 165035293
• Molecular Formula: C29H41BrN6O4
• Molecular Weight: 617.59 g/mol
• Exact Mass: 616.24
• IUPAC Name: 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H41BrN6O4/c1-17(2)35(13-7-12-31-28(39)34-20-10-8-19(9-11-20)29(4,5)6)15-22-24(37)25(38)27(40-22)36-14-21(30)23-18(3)32-16-33-26(23)36/h8-11,14,16-17,22,24-25,27,37-38H,7,12-13,15H2,1-6H3,(H2,31,34,39)/t22-,24-,25-,27-/m1/s1
• InChIKey: NHEKKTSNTRXVFV-LYPBTDJXSA-N
• XLogP: 4.34
• TPSA: 124.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.59
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 165035293) is 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

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

The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is Cc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CN(CCCNC(=O)Nc2ccc(C(C)(C)C)cc2)C(C)C)[C@@H](O)[C@H]1O.

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

The InChIKey is NHEKKTSNTRXVFV-LYPBTDJXSA-N. The full InChI is InChI=1S/C29H41BrN6O4/c1-17(2)35(13-7-12-31-28(39)34-20-10-8-19(9-11-20)29(4,5)6)15-22-24(37)25(38)27(40-22)36-14-21(30)23-18(3)32-16-33-26(23)36/h8-11,14,16-17,22,24-25,27,37-38H,7,12-13,15H2,1-6H3,(H2,31,34,39)/t22-,24-,25-,27-/m1/s1.

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

1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 617.59 g/mol, XLogP of 4.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2R,3S,4R,5R)-5-(5-bromo-4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 165035293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).