1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea

C29H41N9O4 — CID 86765434

IUPAC1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea
SMILESCC(C)N(CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H41N9O4/c1-16(2)37(14-21-22(39)23(40)26(42-21)38-12-9-18-24(30)32-15-33-25(18)38)11-6-10-31-28(41)36-27-34-19-8-7-17(29(3,4)5)13-20(19)35-27/h7-9,12-13,15-16,21-23,26,39-40H,6,10-11,14H2,1-5H3,(H2,30,32,33)(H3,31,34,35,36,41)/t21?,22-,23-,26-/m1/s1
InChIKeyJHPZZWSSEJCBRJ-KYSCMSHESA-N
MW579.71 g/mol
LogP2.73
Rot. Bonds9

About 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea

1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea (PubChem CID 86765434) has the molecular formula C29H41N9O4 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea
PubChem CID86765434
Molecular FormulaC29H41N9O4
Molecular Weight579.71 g/mol
Exact Mass579.33
IUPAC Name1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea
SMILESCC(C)N(CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C29H41N9O4/c1-16(2)37(14-21-22(39)23(40)26(42-21)38-12-9-18-24(30)32-15-33-25(18)38)11-6-10-31-28(41)36-27-34-19-8-7-17(29(3,4)5)13-20(19)35-27/h7-9,12-13,15-16,21-23,26,39-40H,6,10-11,14H2,1-5H3,(H2,30,32,33)(H3,31,34,35,36,41)/t21?,22-,23-,26-/m1/s1
InChIKeyJHPZZWSSEJCBRJ-KYSCMSHESA-N
XLogP2.73
TPSA179.47 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea?
The IUPAC name of 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea (CID 86765434) is 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea.
What is the SMILES notation for 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea?
The canonical SMILES for 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea is CC(C)N(CCCNC(=O)Nc1nc2ccc(C(C)(C)C)cc2[nH]1)CC1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea?
The InChIKey is JHPZZWSSEJCBRJ-KYSCMSHESA-N. The full InChI is InChI=1S/C29H41N9O4/c1-16(2)37(14-21-22(39)23(40)26(42-21)38-12-9-18-24(30)32-15-33-25(18)38)11-6-10-31-28(41)36-27-34-19-8-7-17(29(3,4)5)13-20(19)35-27/h7-9,12-13,15-16,21-23,26,39-40H,6,10-11,14H2,1-5H3,(H2,30,32,33)(H3,31,34,35,36,41)/t21?,22-,23-,26-/m1/s1.
What are the key properties of 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea?
1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea has a molecular weight of 579.71 g/mol, XLogP of 2.73, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(6-tert-butyl-1H-benzimidazol-2-yl)urea is sourced from PubChem (CID 86765434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).