6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid

C29H34N6O3 — CID 69234374

IUPAC6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(C(=O)NCCNCCCCCC(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C29H34N6O3/c1-20(21-8-4-2-5-9-21)34-27-24-18-25(35-28(24)33-19-32-27)22-11-13-23(14-12-22)29(38)31-17-16-30-15-7-3-6-10-26(36)37/h2,4-5,8-9,11-14,18-20,30H,3,6-7,10,15-17H2,1H3,(H,31,38)(H,36,37)(H2,32,33,34,35)
InChIKeyXAHNESNTUDLTJL-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.76
Rot. Bonds14

About 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid

6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid (PubChem CID 69234374) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid
PubChem CID69234374
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(C(=O)NCCNCCCCCC(=O)O)cc3)cc12)c1ccccc1
InChIInChI=1S/C29H34N6O3/c1-20(21-8-4-2-5-9-21)34-27-24-18-25(35-28(24)33-19-32-27)22-11-13-23(14-12-22)29(38)31-17-16-30-15-7-3-6-10-26(36)37/h2,4-5,8-9,11-14,18-20,30H,3,6-7,10,15-17H2,1H3,(H,31,38)(H,36,37)(H2,32,33,34,35)
InChIKeyXAHNESNTUDLTJL-UHFFFAOYSA-N
XLogP4.76
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
CID 91261960
6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
CID 69234296
methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate
CID 69234367
N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide
CID 72553944
2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]acetic acid
CID 69235434
ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
CID 69231840
methyl 4-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]butanoate
CID 69234366
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenol;hydrobromide
CID 57401512
6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid
CID 91344629
6-[4-(methylaminomethyl)phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10155284
N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide
CID 24900442
ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate
CID 90789769

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid?
The IUPAC name of 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid (CID 69234374) is 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid?
The canonical SMILES for 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid is CC(Nc1ncnc2[nH]c(-c3ccc(C(=O)NCCNCCCCCC(=O)O)cc3)cc12)c1ccccc1.
What is the InChIKey of 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid?
The InChIKey is XAHNESNTUDLTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-20(21-8-4-2-5-9-21)34-27-24-18-25(35-28(24)33-19-32-27)22-11-13-23(14-12-22)29(38)31-17-16-30-15-7-3-6-10-26(36)37/h2,4-5,8-9,11-14,18-20,30H,3,6-7,10,15-17H2,1H3,(H,31,38)(H,36,37)(H2,32,33,34,35).
What are the key properties of 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid?
6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.76, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoyl]amino]ethylamino]hexanoic acid is sourced from PubChem (CID 69234374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).