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

C34H44N6O2 — CID 90789769

IUPACethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C34H44N6O2/c1-3-42-32(41)13-9-4-5-10-18-39-19-21-40(22-20-39)24-27-14-16-29(17-15-27)31-23-30-33(35-25-36-34(30)38-31)37-26(2)28-11-7-6-8-12-28/h6-8,11-12,14-17,23,25-26H,3-5,9-10,13,18-22,24H2,1-2H3,(H2,35,36,37,38)
InChIKeyTZZBYRIUWGRMGR-UHFFFAOYSA-N
MW568.77 g/mol
LogP6.43
Rot. Bonds14

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

ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate (PubChem CID 90789769) has the molecular formula C34H44N6O2 and a molecular weight of 568.77 g/mol. Its IUPAC name is ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate
PubChem CID90789769
Molecular FormulaC34H44N6O2
Molecular Weight568.77 g/mol
Exact Mass568.35
IUPAC Nameethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C34H44N6O2/c1-3-42-32(41)13-9-4-5-10-18-39-19-21-40(22-20-39)24-27-14-16-29(17-15-27)31-23-30-33(35-25-36-34(30)38-31)37-26(2)28-11-7-6-8-12-28/h6-8,11-12,14-17,23,25-26H,3-5,9-10,13,18-22,24H2,1-2H3,(H2,35,36,37,38)
InChIKeyTZZBYRIUWGRMGR-UHFFFAOYSA-N
XLogP6.43
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate (CID 90789769) is ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate?
The InChIKey is TZZBYRIUWGRMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O2/c1-3-42-32(41)13-9-4-5-10-18-39-19-21-40(22-20-39)24-27-14-16-29(17-15-27)31-23-30-33(35-25-36-34(30)38-31)37-26(2)28-11-7-6-8-12-28/h6-8,11-12,14-17,23,25-26H,3-5,9-10,13,18-22,24H2,1-2H3,(H2,35,36,37,38).
What are the key properties of ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate?
ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate has a molecular weight of 568.77 g/mol, XLogP of 6.43, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]heptanoate is sourced from PubChem (CID 90789769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).