[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid

C22H26N5O4P — CID 71548461

IUPAC[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1cccc([C@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)C2CCCCC2)c1
InChIInChI=1S/C22H26N5O4P/c1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,25,28)(H,30,31)(H,23,26,29)/t19-/m1/s1
InChIKeyKIPSEUKUPQOSOW-LJQANCHMSA-N
MW455.46 g/mol
LogP2.53
Rot. Bonds6

About [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid

[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid (PubChem CID 71548461) has the molecular formula C22H26N5O4P and a molecular weight of 455.46 g/mol. Its IUPAC name is [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid.

Molecular Properties

Compound Name[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
PubChem CID71548461
Molecular FormulaC22H26N5O4P
Molecular Weight455.46 g/mol
Exact Mass455.17
IUPAC Name[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid
SMILESCP(=O)(O)c1cccc([C@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)C2CCCCC2)c1
InChIInChI=1S/C22H26N5O4P/c1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,25,28)(H,30,31)(H,23,26,29)/t19-/m1/s1
InChIKeyKIPSEUKUPQOSOW-LJQANCHMSA-N
XLogP2.53
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The IUPAC name of [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid (CID 71548461) is [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid.
What is the SMILES notation for [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The canonical SMILES for [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid is CP(=O)(O)c1cccc([C@H](NC(=O)c2cnc(-n3cccn3)[nH]c2=O)C2CCCCC2)c1.
What is the InChIKey of [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
The InChIKey is KIPSEUKUPQOSOW-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N5O4P/c1-32(30,31)17-10-5-9-16(13-17)19(15-7-3-2-4-8-15)25-20(28)18-14-23-22(26-21(18)29)27-12-6-11-24-27/h5-6,9-15,19H,2-4,7-8H2,1H3,(H,25,28)(H,30,31)(H,23,26,29)/t19-/m1/s1.
What are the key properties of [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid?
[3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid has a molecular weight of 455.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(R)-cyclohexyl-[(6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-methylphosphinic acid is sourced from PubChem (CID 71548461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).