(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid

C29H34N4O3 — CID 69008639

IUPAC(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid
SMILESCCC(CCCCCOc1ccc(-c2cc3c(N(CC)c4ccccc4)ncnc3[nH]2)cc1)C(=O)O
InChIInChI=1S/C29H34N4O3/c1-3-21(29(34)35)11-7-6-10-18-36-24-16-14-22(15-17-24)26-19-25-27(32-26)30-20-31-28(25)33(4-2)23-12-8-5-9-13-23/h5,8-9,12-17,19-21H,3-4,6-7,10-11,18H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyOCNFKDDELXXXHD-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.83
Rot. Bonds13

About (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid

(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid (PubChem CID 69008639) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid.

Molecular Properties

Compound Name(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid
PubChem CID69008639
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid
SMILESCCC(CCCCCOc1ccc(-c2cc3c(N(CC)c4ccccc4)ncnc3[nH]2)cc1)C(=O)O
InChIInChI=1S/C29H34N4O3/c1-3-21(29(34)35)11-7-6-10-18-36-24-16-14-22(15-17-24)26-19-25-27(32-26)30-20-31-28(25)33(4-2)23-12-8-5-9-13-23/h5,8-9,12-17,19-21H,3-4,6-7,10-11,18H2,1-2H3,(H,34,35)(H,30,31,32)
InChIKeyOCNFKDDELXXXHD-UHFFFAOYSA-N
XLogP6.83
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoate
CID 69231840
6-[4-(N-ethylanilino)quinazolin-6-yl]oxyhexanoic acid
CID 68729366
2-ethyl-5-phenoxypentanoic acid
CID 62936111
7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoic acid
CID 91261960
methyl 7-[3-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propylamino]heptanoate
CID 69234367
N-hydroxy-3-[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]propanamide
CID 24900445
2-ethylhexanoic acid;4-nonoxybenzoic acid
CID 68744350
(4R)-4-[4-[4-(2-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]pentanoic acid
CID 69006676
6-[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]hexanoic acid
CID 69234296
3-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenoxy]propyl acetate
CID 20605378
3-(4-butoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 70836257
N-benzyl-6-(3-methoxyphenyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 171513273

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid?
The IUPAC name of (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid (CID 69008639) is (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid.
What is the SMILES notation for (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid?
The canonical SMILES for (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid is CCC(CCCCCOc1ccc(-c2cc3c(N(CC)c4ccccc4)ncnc3[nH]2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid?
The InChIKey is OCNFKDDELXXXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-21(29(34)35)11-7-6-10-18-36-24-16-14-22(15-17-24)26-19-25-27(32-26)30-20-31-28(25)33(4-2)23-12-8-5-9-13-23/h5,8-9,12-17,19-21H,3-4,6-7,10-11,18H2,1-2H3,(H,34,35)(H,30,31,32).
What are the key properties of (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid?
(2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid has a molecular weight of 486.62 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-7-[4-[4-(N-ethylanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]heptanoic acid is sourced from PubChem (CID 69008639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).