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

C23H22F2N6O3 — CID 90445877

IUPAC4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(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/h1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28)
InChIKeyCUUWZWXDJZUATK-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.28
Rot. Bonds7

About 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

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 90445877) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 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 Name4-[[[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 CID90445877
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name4-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]oxan-4-ol
SMILESOC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1
InChIInChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(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/h1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28)
InChIKeyCUUWZWXDJZUATK-UHFFFAOYSA-N
XLogP3.28
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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 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 90445877) is 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 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 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 OC1(CNc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CCOCC1.
What is the InChIKey of 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 CUUWZWXDJZUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c24-16-4-2-1-3-15(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/h1-5,8,11-12,32H,6-7,9-10,13-14H2,(H,26,27,28).
What are the key properties of 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?
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 468.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).