[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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

C38H42N8O18S — CID 134215516

IUPAC[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C38H42N8O18S/c1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47/h4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44)
InChIKeyHYRMFBFCPDBXGZ-UHFFFAOYSA-N
MW930.86 g/mol
LogP-0.24
Rot. Bonds22

About [2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 134215516) has the molecular formula C38H42N8O18S and a molecular weight of 930.86 g/mol. Its IUPAC name is [2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 CID134215516
Molecular FormulaC38H42N8O18S
Molecular Weight930.86 g/mol
Exact Mass930.23
IUPAC Name[2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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)OCC(=O)OCC(=O)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C38H42N8O18S/c1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47/h4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44)
InChIKeyHYRMFBFCPDBXGZ-UHFFFAOYSA-N
XLogP-0.24
TPSA332.70 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.86
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 134215516) is [2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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)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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 HYRMFBFCPDBXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N8O18S/c1-22-12-27(44-43-22)40-26-13-28(42-37(41-26)65-25-6-4-24(5-7-25)39-36(55)23-2-3-23)45-8-10-46(11-9-45)38(56)63-20-34(53)61-18-32(51)59-16-30(49)57-14-29(48)58-15-31(50)60-17-33(52)62-19-35(54)64-21-47/h4-7,12-13,23,47H,2-3,8-11,14-21H2,1H3,(H,39,55)(H2,40,41,42,43,44).
What are the key properties of [2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 930.86 g/mol, XLogP of -0.24, 22 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-[2-[2-[2-(hydroxymethoxy)-2-oxoethoxy]-2-oxoethoxy]-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 134215516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).