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

C28H34N8O6S — CID 126706058

IUPAC[1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C28H34N8O6S/c1-16-14-23(34-33-16)30-22-15-24(35-10-12-36(13-11-35)28(40)41-17(2)26(39)42-18(3)37)32-27(31-22)43-21-8-6-20(7-9-21)29-25(38)19-4-5-19/h6-9,14-15,17-19,37H,4-5,10-13H2,1-3H3,(H,29,38)(H2,30,31,32,33,34)
InChIKeyCPOOLYNUBAOVLU-UHFFFAOYSA-N
MW610.70 g/mol
LogP3.28
Rot. Bonds10

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

[1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126706058) has the molecular formula C28H34N8O6S and a molecular weight of 610.70 g/mol. Its IUPAC name is [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID126706058
Molecular FormulaC28H34N8O6S
Molecular Weight610.70 g/mol
Exact Mass610.23
IUPAC Name[1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C28H34N8O6S/c1-16-14-23(34-33-16)30-22-15-24(35-10-12-36(13-11-35)28(40)41-17(2)26(39)42-18(3)37)32-27(31-22)43-21-8-6-20(7-9-21)29-25(38)19-4-5-19/h6-9,14-15,17-19,37H,4-5,10-13H2,1-3H3,(H,29,38)(H2,30,31,32,33,34)
InChIKeyCPOOLYNUBAOVLU-UHFFFAOYSA-N
XLogP3.28
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 126706058) is [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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 [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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)OC(C)C(=O)OC(C)O)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is CPOOLYNUBAOVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O6S/c1-16-14-23(34-33-16)30-22-15-24(35-10-12-36(13-11-35)28(40)41-17(2)26(39)42-18(3)37)32-27(31-22)43-21-8-6-20(7-9-21)29-25(38)19-4-5-19/h6-9,14-15,17-19,37H,4-5,10-13H2,1-3H3,(H,29,38)(H2,30,31,32,33,34).
What are the key properties of [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
[1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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 610.70 g/mol, XLogP of 3.28, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxyethoxy)-1-oxopropan-2-yl] 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 126706058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).