[1-[5-(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] dihydrogen phosphate

C24H25N6O4P — CID 122621893

IUPAC[1-[5-(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] dihydrogen phosphate
SMILESO=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C24H25N6O4P/c31-35(32,33)34-18-10-12-29(13-11-18)24-25-14-17(15-26-24)19-6-7-20-23(28-19)30-21(8-9-22(30)27-20)16-4-2-1-3-5-16/h1-7,14-15,18,21H,8-13H2,(H2,31,32,33)
InChIKeyYLXCMGIHPZMPFG-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.50
Rot. Bonds5

About [1-[5-(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] dihydrogen phosphate

[1-[5-(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] dihydrogen phosphate (PubChem CID 122621893) has the molecular formula C24H25N6O4P and a molecular weight of 492.48 g/mol. Its IUPAC name is [1-[5-(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] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[5-(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] dihydrogen phosphate
PubChem CID122621893
Molecular FormulaC24H25N6O4P
Molecular Weight492.48 g/mol
Exact Mass492.17
IUPAC Name[1-[5-(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] dihydrogen phosphate
SMILESO=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C24H25N6O4P/c31-35(32,33)34-18-10-12-29(13-11-18)24-25-14-17(15-26-24)19-6-7-20-23(28-19)30-21(8-9-22(30)27-20)16-4-2-1-3-5-16/h1-7,14-15,18,21H,8-13H2,(H2,31,32,33)
InChIKeyYLXCMGIHPZMPFG-UHFFFAOYSA-N
XLogP3.50
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[5-(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] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(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] dihydrogen phosphate?
The IUPAC name of [1-[5-(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] dihydrogen phosphate (CID 122621893) is [1-[5-(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] dihydrogen phosphate.
What is the SMILES notation for [1-[5-(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] dihydrogen phosphate?
The canonical SMILES for [1-[5-(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] dihydrogen phosphate is O=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)C(c3ccccc3)CC5)cn2)CC1.
What is the InChIKey of [1-[5-(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] dihydrogen phosphate?
The InChIKey is YLXCMGIHPZMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N6O4P/c31-35(32,33)34-18-10-12-29(13-11-18)24-25-14-17(15-26-24)19-6-7-20-23(28-19)30-21(8-9-22(30)27-20)16-4-2-1-3-5-16/h1-7,14-15,18,21H,8-13H2,(H2,31,32,33).
What are the key properties of [1-[5-(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] dihydrogen phosphate?
[1-[5-(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] dihydrogen phosphate has a molecular weight of 492.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(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] dihydrogen phosphate is sourced from PubChem (CID 122621893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).