N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate

C60H85Cl2N11O9P2 — CID 157338330

IUPACN-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-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.CCN(CC)P(OC(C)(C)C)OC(C)(C)C.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C28H37ClN5O5P.C20H20ClN5O2.C12H28NO2P/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;21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;1-9-13(10-2)16(14-11(3,4)5)15-12(6,7)8/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33);1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);9-10H2,1-8H3
InChIKeyBGCGXYPIZPLTAP-UHFFFAOYSA-N
MW1237.26 g/mol
LogP13.72
Rot. Bonds17

About N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate

N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate (PubChem CID 157338330) has the molecular formula C60H85Cl2N11O9P2 and a molecular weight of 1237.26 g/mol. Its IUPAC name is N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate.

Molecular Properties

Compound NameN-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate
PubChem CID157338330
Molecular FormulaC60H85Cl2N11O9P2
Molecular Weight1237.26 g/mol
Exact Mass1235.54
IUPAC NameN-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-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.CCN(CC)P(OC(C)(C)C)OC(C)(C)C.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C28H37ClN5O5P.C20H20ClN5O2.C12H28NO2P/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;21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;1-9-13(10-2)16(14-11(3,4)5)15-12(6,7)8/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33);1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);9-10H2,1-8H3
InChIKeyBGCGXYPIZPLTAP-UHFFFAOYSA-N
XLogP13.72
TPSA236.23 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.26
LogP ≤ 513.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate with MolForge

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Related Compounds

Sd-0006
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p38 MAPK-IN-2
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1-[4-[3-(4-chloro-3-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10387165
1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
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CID 60084439
(2S)-1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 60084454
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-3-fluoro-2-hydroxypropan-1-one
CID 141997837
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;6-[3-(4-chlorophenyl)-5-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-4-yl]-1H-pyrimidin-2-one;1-[4-[3-(2,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-(4-fluoro-2-methylphenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 160923544
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one
CID 10025683
1-[4-[3-(4-chlorophenyl)-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 9981424
ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate
CID 10008571
1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 10025518

Frequently Asked Questions

What is the IUPAC name of N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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 N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate (CID 157338330) is N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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 N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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 N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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.CCN(CC)P(OC(C)(C)C)OC(C)(C)C.O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
The InChIKey is BGCGXYPIZPLTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN5O5P.C20H20ClN5O2.C12H28NO2P/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;21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27;1-9-13(10-2)16(14-11(3,4)5)15-12(6,7)8/h7-11,14,18,20H,12-13,15-17H2,1-6H3,(H,32,33);1-5,8,12,14,27H,6-7,9-11H2,(H,24,25);9-10H2,1-8H3.
What are the key properties of N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;ditert-butyl [2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl] phosphate?
N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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 1237.26 g/mol, XLogP of 13.72, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[(2-methylpropan-2-yl)oxy]phosphanyl]-N-ethylethanamine;1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone;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 157338330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).