[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] dihydrogen phosphate;hydrochloride

C24H26ClN6O4P — CID 122622560

IUPAC[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] dihydrogen phosphate;hydrochloride
SMILESCl.O=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C24H25N6O4P.ClH/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);1H/t21-;/m1./s1
InChIKeyRPFUUYVUZUZFRZ-ZMBIFBSDSA-N
MW528.94 g/mol
LogP3.92
Rot. Bonds5

About [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] dihydrogen phosphate;hydrochloride

[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] dihydrogen phosphate;hydrochloride (PubChem CID 122622560) has the molecular formula C24H26ClN6O4P and a molecular weight of 528.94 g/mol. Its IUPAC name is [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] dihydrogen phosphate;hydrochloride.

Molecular Properties

Compound Name[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] dihydrogen phosphate;hydrochloride
PubChem CID122622560
Molecular FormulaC24H26ClN6O4P
Molecular Weight528.94 g/mol
Exact Mass528.14
IUPAC Name[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] dihydrogen phosphate;hydrochloride
SMILESCl.O=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1
InChIInChI=1S/C24H25N6O4P.ClH/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);1H/t21-;/m1./s1
InChIKeyRPFUUYVUZUZFRZ-ZMBIFBSDSA-N
XLogP3.92
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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] dihydrogen phosphate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] dihydrogen phosphate;hydrochloride?
The IUPAC name of [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] dihydrogen phosphate;hydrochloride (CID 122622560) is [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] dihydrogen phosphate;hydrochloride.
What is the SMILES notation for [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] dihydrogen phosphate;hydrochloride?
The canonical SMILES for [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] dihydrogen phosphate;hydrochloride is Cl.O=P(O)(O)OC1CCN(c2ncc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)cn2)CC1.
What is the InChIKey of [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] dihydrogen phosphate;hydrochloride?
The InChIKey is RPFUUYVUZUZFRZ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H25N6O4P.ClH/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);1H/t21-;/m1./s1.
What are the key properties of [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] dihydrogen phosphate;hydrochloride?
[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] dihydrogen phosphate;hydrochloride has a molecular weight of 528.94 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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] dihydrogen phosphate;hydrochloride is sourced from PubChem (CID 122622560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).