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

C26H30N8O6S — CID 126706061

IUPAC[2-(hydroxymethoxy)-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)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C26H30N8O6S/c1-16-12-21(32-31-16)28-20-13-22(33-8-10-34(11-9-33)26(38)39-14-23(36)40-15-35)30-25(29-20)41-19-6-4-18(5-7-19)27-24(37)17-2-3-17/h4-7,12-13,17,35H,2-3,8-11,14-15H2,1H3,(H,27,37)(H2,28,29,30,31,32)
InChIKeyVQWVUQVFMBHCMV-UHFFFAOYSA-N
MW582.64 g/mol
LogP2.50
Rot. Bonds10

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

[2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 126706061) has the molecular formula C26H30N8O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is [2-(hydroxymethoxy)-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-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID126706061
Molecular FormulaC26H30N8O6S
Molecular Weight582.64 g/mol
Exact Mass582.20
IUPAC Name[2-(hydroxymethoxy)-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)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C26H30N8O6S/c1-16-12-21(32-31-16)28-20-13-22(33-8-10-34(11-9-33)26(38)39-14-23(36)40-15-35)30-25(29-20)41-19-6-4-18(5-7-19)27-24(37)17-2-3-17/h4-7,12-13,17,35H,2-3,8-11,14-15H2,1H3,(H,27,37)(H2,28,29,30,31,32)
InChIKeyVQWVUQVFMBHCMV-UHFFFAOYSA-N
XLogP2.50
TPSA174.90 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 52.50
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 [2-(hydroxymethoxy)-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-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate (CID 126706061) is [2-(hydroxymethoxy)-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-(hydroxymethoxy)-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-(hydroxymethoxy)-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)OCO)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of [2-(hydroxymethoxy)-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 VQWVUQVFMBHCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O6S/c1-16-12-21(32-31-16)28-20-13-22(33-8-10-34(11-9-33)26(38)39-14-23(36)40-15-35)30-25(29-20)41-19-6-4-18(5-7-19)27-24(37)17-2-3-17/h4-7,12-13,17,35H,2-3,8-11,14-15H2,1H3,(H,27,37)(H2,28,29,30,31,32).
What are the key properties of [2-(hydroxymethoxy)-2-oxoethyl] 4-[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate?
[2-(hydroxymethoxy)-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 582.64 g/mol, XLogP of 2.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethoxy)-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 126706061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).