5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol

C54H53F4N12O8P — CID 157333405

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESCP(=O)(OCc1ccccc1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C31H31F2N6O5P.C23H22F2N6O3/c1-45(40,43-20-22-7-3-2-4-8-22)44-31(12-15-41-16-13-31)21-35-29-25(33)18-34-30(36-29)27-17-28(26-11-14-42-38-26)39(37-27)19-23-9-5-6-10-24(23)32;24-16-4-2-1-3-15(16)13-31-20(18-5-8-34-30-18)11-19(29-31)22-26-12-17(25)21(28-22)27-14-23(32)6-9-33-10-7-23/h2-11,14,17-18H,12-13,15-16,19-21H2,1H3,(H,34,35,36);1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28)
InChIKeyBFOARCZHVKPORD-UHFFFAOYSA-N
MW1105.06 g/mol
LogP9.61
Rot. Bonds19

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol (PubChem CID 157333405) has the molecular formula C54H53F4N12O8P and a molecular weight of 1105.06 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol
PubChem CID157333405
Molecular FormulaC54H53F4N12O8P
Molecular Weight1105.06 g/mol
Exact Mass1104.38
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESCP(=O)(OCc1ccccc1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C31H31F2N6O5P.C23H22F2N6O3/c1-45(40,43-20-22-7-3-2-4-8-22)44-31(12-15-41-16-13-31)21-35-29-25(33)18-34-30(36-29)27-17-28(26-11-14-42-38-26)39(37-27)19-23-9-5-6-10-24(23)32;24-16-4-2-1-3-15(16)13-31-20(18-5-8-34-30-18)11-19(29-31)22-26-12-17(25)21(28-22)27-14-23(32)6-9-33-10-7-23/h2-11,14,17-18H,12-13,15-16,19-21H2,1H3,(H,34,35,36);1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28)
InChIKeyBFOARCZHVKPORD-UHFFFAOYSA-N
XLogP9.61
TPSA237.54 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.06
LogP ≤ 59.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol (CID 157333405) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol is CP(=O)(OCc1ccccc1)OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
The InChIKey is BFOARCZHVKPORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N6O5P.C23H22F2N6O3/c1-45(40,43-20-22-7-3-2-4-8-22)44-31(12-15-41-16-13-31)21-35-29-25(33)18-34-30(36-29)27-17-28(26-11-14-42-38-26)39(37-27)19-23-9-5-6-10-24(23)32;24-16-4-2-1-3-15(16)13-31-20(18-5-8-34-30-18)11-19(29-31)22-26-12-17(25)21(28-22)27-14-23(32)6-9-33-10-7-23/h2-11,14,17-18H,12-13,15-16,19-21H2,1H3,(H,34,35,36);1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol has a molecular weight of 1105.06 g/mol, XLogP of 9.61, 19 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[4-[methyl(phenylmethoxy)phosphoryl]oxyoxan-4-yl]methyl]pyrimidin-4-amine;4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 157333405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).