2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

C22H38N9O4P — CID 167413274

IUPAC2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCC(Nc2cc(N3CCCCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
InChIInChI=1S/C22H38N9O4P/c32-13-4-9-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-7-2-1-3-8-30)24-18-5-10-29(11-6-18)12-14-36(33,34)35/h15,17-18,32H,1-14,16H2,(H2,33,34,35)(H2,23,24,25,26)
InChIKeyORDUQCHBTUPSAG-UHFFFAOYSA-N
MW523.58 g/mol
LogP1.11
Rot. Bonds12

About 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid

2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (PubChem CID 167413274) has the molecular formula C22H38N9O4P and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
PubChem CID167413274
Molecular FormulaC22H38N9O4P
Molecular Weight523.58 g/mol
Exact Mass523.28
IUPAC Name2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCC(Nc2cc(N3CCCCC3)nc(NCc3cn(CCCO)nn3)n2)CC1
InChIInChI=1S/C22H38N9O4P/c32-13-4-9-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-7-2-1-3-8-30)24-18-5-10-29(11-6-18)12-14-36(33,34)35/h15,17-18,32H,1-14,16H2,(H2,33,34,35)(H2,23,24,25,26)
InChIKeyORDUQCHBTUPSAG-UHFFFAOYSA-N
XLogP1.11
TPSA164.79 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid (CID 167413274) is 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCC(Nc2cc(N3CCCCC3)nc(NCc3cn(CCCO)nn3)n2)CC1.
What is the InChIKey of 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
The InChIKey is ORDUQCHBTUPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N9O4P/c32-13-4-9-31-17-19(27-28-31)16-23-22-25-20(15-21(26-22)30-7-2-1-3-8-30)24-18-5-10-29(11-6-18)12-14-36(33,34)35/h15,17-18,32H,1-14,16H2,(H2,33,34,35)(H2,23,24,25,26).
What are the key properties of 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid?
2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid has a molecular weight of 523.58 g/mol, XLogP of 1.11, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-6-piperidin-1-ylpyrimidin-4-yl]amino]piperidin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 167413274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).