[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate

C34H38N8O14S — CID 134215510

IUPAC[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C34H38N8O14S/c1-20-12-25(40-39-20)36-24-13-26(38-33(37-24)57-23-6-4-22(5-7-23)35-32(49)21-2-3-21)41-8-10-42(11-9-41)34(50)55-18-30(47)53-16-28(45)51-14-27(44)52-15-29(46)54-17-31(48)56-19-43/h4-7,12-13,21,43H,2-3,8-11,14-19H2,1H3,(H,35,49)(H2,36,37,38,39,40)
InChIKeyDEYXOGQGTHYWAE-UHFFFAOYSA-N
MW814.79 g/mol
LogP0.68
Rot. Bonds18

About [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate

[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134215510) has the molecular formula C34H38N8O14S and a molecular weight of 814.79 g/mol. Its IUPAC name is [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134215510
Molecular FormulaC34H38N8O14S
Molecular Weight814.79 g/mol
Exact Mass814.22
IUPAC Name[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C34H38N8O14S/c1-20-12-25(40-39-20)36-24-13-26(38-33(37-24)57-23-6-4-22(5-7-23)35-32(49)21-2-3-21)41-8-10-42(11-9-41)34(50)55-18-30(47)53-16-28(45)51-14-27(44)52-15-29(46)54-17-31(48)56-19-43/h4-7,12-13,21,43H,2-3,8-11,14-19H2,1H3,(H,35,49)(H2,36,37,38,39,40)
InChIKeyDEYXOGQGTHYWAE-UHFFFAOYSA-N
XLogP0.68
TPSA280.10 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.79
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134215510) is [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(Nc2cc(N3CCN(C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DEYXOGQGTHYWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O14S/c1-20-12-25(40-39-20)36-24-13-26(38-33(37-24)57-23-6-4-22(5-7-23)35-32(49)21-2-3-21)41-8-10-42(11-9-41)34(50)55-18-30(47)53-16-28(45)51-14-27(44)52-15-29(46)54-17-31(48)56-19-43/h4-7,12-13,21,43H,2-3,8-11,14-19H2,1H3,(H,35,49)(H2,36,37,38,39,40).
What are the key properties of [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 814.79 g/mol, XLogP of 0.68, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134215510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).