ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate

C32H41N6O4P — CID 122629845

IUPACditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate
SMILESCC(C)(C)OP(=O)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1)OC(C)(C)C
InChIInChI=1S/C32H41N6O4P/c1-31(2,3)41-43(39,42-32(4,5)6)40-24-16-18-37(19-17-24)30-33-20-23(21-34-30)25-12-13-26-29(36-25)38-27(14-15-28(38)35-26)22-10-8-7-9-11-22/h7-13,20-21,24,27H,14-19H2,1-6H3/t27-/m1/s1
InChIKeyYRWXARVUQXITOJ-HHHXNRCGSA-N
MW604.69 g/mol
LogP7.15
Rot. Bonds7

About ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate

ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate (PubChem CID 122629845) has the molecular formula C32H41N6O4P and a molecular weight of 604.69 g/mol. Its IUPAC name is ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate.

Molecular Properties

Compound Nameditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate
PubChem CID122629845
Molecular FormulaC32H41N6O4P
Molecular Weight604.69 g/mol
Exact Mass604.29
IUPAC Nameditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate
SMILESCC(C)(C)OP(=O)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1)OC(C)(C)C
InChIInChI=1S/C32H41N6O4P/c1-31(2,3)41-43(39,42-32(4,5)6)40-24-16-18-37(19-17-24)30-33-20-23(21-34-30)25-12-13-26-29(36-25)38-27(14-15-28(38)35-26)22-10-8-7-9-11-22/h7-13,20-21,24,27H,14-19H2,1-6H3/t27-/m1/s1
InChIKeyYRWXARVUQXITOJ-HHHXNRCGSA-N
XLogP7.15
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate?
The IUPAC name of ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate (CID 122629845) is ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate.
What is the SMILES notation for ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate?
The canonical SMILES for ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate is CC(C)(C)OP(=O)(OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1)OC(C)(C)C.
What is the InChIKey of ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate?
The InChIKey is YRWXARVUQXITOJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H41N6O4P/c1-31(2,3)41-43(39,42-32(4,5)6)40-24-16-18-37(19-17-24)30-33-20-23(21-34-30)25-12-13-26-29(36-25)38-27(14-15-28(38)35-26)22-10-8-7-9-11-22/h7-13,20-21,24,27H,14-19H2,1-6H3/t27-/m1/s1.
What are the key properties of ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate?
ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate has a molecular weight of 604.69 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [1-[5-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]pyrimidin-2-yl]piperidin-4-yl] phosphate is sourced from PubChem (CID 122629845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).