6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid

C33H42N6O3 — CID 91344629

IUPAC6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)O)CC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C33H42N6O3/c1-25(27-8-4-2-5-9-27)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-39-17-15-38(16-18-39)19-21-42-20-7-3-6-10-31(40)41/h2,4-5,8-9,11-14,22,24-25H,3,6-7,10,15-21,23H2,1H3,(H,40,41)(H2,34,35,36,37)
InChIKeyMNGKXEYKYMJXIQ-UHFFFAOYSA-N
MW570.74 g/mol
LogP5.58
Rot. Bonds15

About 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid

6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid (PubChem CID 91344629) has the molecular formula C33H42N6O3 and a molecular weight of 570.74 g/mol. Its IUPAC name is 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid
PubChem CID91344629
Molecular FormulaC33H42N6O3
Molecular Weight570.74 g/mol
Exact Mass570.33
IUPAC Name6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid
SMILESCC(Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)O)CC4)cc3)cc12)c1ccccc1
InChIInChI=1S/C33H42N6O3/c1-25(27-8-4-2-5-9-27)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-39-17-15-38(16-18-39)19-21-42-20-7-3-6-10-31(40)41/h2,4-5,8-9,11-14,22,24-25H,3,6-7,10,15-21,23H2,1H3,(H,40,41)(H2,34,35,36,37)
InChIKeyMNGKXEYKYMJXIQ-UHFFFAOYSA-N
XLogP5.58
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid?
The IUPAC name of 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) is 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid?
The canonical SMILES for 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid is CC(Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)O)CC4)cc3)cc12)c1ccccc1.
What is the InChIKey of 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid?
The InChIKey is MNGKXEYKYMJXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O3/c1-25(27-8-4-2-5-9-27)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-39-17-15-38(16-18-39)19-21-42-20-7-3-6-10-31(40)41/h2,4-5,8-9,11-14,22,24-25H,3,6-7,10,15-21,23H2,1H3,(H,40,41)(H2,34,35,36,37).
What are the key properties of 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid?
6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid has a molecular weight of 570.74 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]hexanoic acid is sourced from PubChem (CID 91344629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).