1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

C29H42N6O4 — CID 90367739

About 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 90367739) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 90367739
• Molecular Formula: C29H42N6O4
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.33
• IUPAC Name: 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C29H42N6O4/c1-18(2)34(15-6-13-32-28(38)33-20-9-7-19(8-10-20)29(3,4)5)17-23-24(36)25(37)27(39-23)35-16-12-21-22(30)11-14-31-26(21)35/h7-12,14,16,18,23-25,27,36-37H,6,13,15,17H2,1-5H3,(H2,30,31)(H2,32,33,38)/t23?,24-,25-,27?/m1/s1
• InChIKey: CLDMPVABZIECOC-TVVMROEISA-N
• XLogP: 3.46
• TPSA: 137.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
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-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 90367739) is 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is CLDMPVABZIECOC-TVVMROEISA-N. The full InChI is InChI=1S/C29H42N6O4/c1-18(2)34(15-6-13-32-28(38)33-20-9-7-19(8-10-20)29(3,4)5)17-23-24(36)25(37)27(39-23)35-16-12-21-22(30)11-14-31-26(21)35/h7-12,14,16,18,23-25,27,36-37H,6,13,15,17H2,1-5H3,(H2,30,31)(H2,32,33,38)/t23?,24-,25-,27?/m1/s1.

What are the key properties of 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 538.69 g/mol, XLogP of 3.46, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3S,4R)-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 90367739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).