ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate

C28H37ClN5O5P — CID 10008571

IUPACditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate
SMILESCC(C)(C)OP(=O)(OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)OC(C)(C)C
InChIInChI=1S/C28H37ClN5O5P/c1-27(2,3)38-40(36,39-28(4,5)6)37-17-23(35)34-15-12-20(13-16-34)26-24(22-11-14-30-18-31-22)25(32-33-26)19-7-9-21(29)10-8-19/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33)
InChIKeyISBBUDBATXYUQS-UHFFFAOYSA-N
MW590.06 g/mol
LogP6.65
Rot. Bonds8

About ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate

ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate (PubChem CID 10008571) has the molecular formula C28H37ClN5O5P and a molecular weight of 590.06 g/mol. Its IUPAC name is ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate.

Molecular Properties

Compound Nameditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate
PubChem CID10008571
Molecular FormulaC28H37ClN5O5P
Molecular Weight590.06 g/mol
Exact Mass589.22
IUPAC Nameditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate
SMILESCC(C)(C)OP(=O)(OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)OC(C)(C)C
InChIInChI=1S/C28H37ClN5O5P/c1-27(2,3)38-40(36,39-28(4,5)6)37-17-23(35)34-15-12-20(13-16-34)26-24(22-11-14-30-18-31-22)25(32-33-26)19-7-9-21(29)10-8-19/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33)
InChIKeyISBBUDBATXYUQS-UHFFFAOYSA-N
XLogP6.65
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
The IUPAC name of ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate (CID 10008571) is ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate.
What is the SMILES notation for ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
The canonical SMILES for ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate is CC(C)(C)OP(=O)(OCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)OC(C)(C)C.
What is the InChIKey of ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
The InChIKey is ISBBUDBATXYUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN5O5P/c1-27(2,3)38-40(36,39-28(4,5)6)37-17-23(35)34-15-12-20(13-16-34)26-24(22-11-14-30-18-31-22)25(32-33-26)19-7-9-21(29)10-8-19/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33).
What are the key properties of ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate has a molecular weight of 590.06 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate is sourced from PubChem (CID 10008571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).