4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

C22H30FN5O3 — CID 165385539

IUPAC4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESOC1CCC(COc2nc(Nc3cnn(C4CCOCC4)c3C3CC3)ncc2F)CC1
InChIInChI=1S/C22H30FN5O3/c23-18-11-24-22(27-21(18)31-13-14-1-5-17(29)6-2-14)26-19-12-25-28(20(19)15-3-4-15)16-7-9-30-10-8-16/h11-12,14-17,29H,1-10,13H2,(H,24,26,27)
InChIKeyCIUNTBHBENVKLK-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.71
Rot. Bonds7

About 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol

4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (PubChem CID 165385539) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
PubChem CID165385539
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol
SMILESOC1CCC(COc2nc(Nc3cnn(C4CCOCC4)c3C3CC3)ncc2F)CC1
InChIInChI=1S/C22H30FN5O3/c23-18-11-24-22(27-21(18)31-13-14-1-5-17(29)6-2-14)26-19-12-25-28(20(19)15-3-4-15)16-7-9-30-10-8-16/h11-12,14-17,29H,1-10,13H2,(H,24,26,27)
InChIKeyCIUNTBHBENVKLK-UHFFFAOYSA-N
XLogP3.71
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol (CID 165385539) is 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is OC1CCC(COc2nc(Nc3cnn(C4CCOCC4)c3C3CC3)ncc2F)CC1.
What is the InChIKey of 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
The InChIKey is CIUNTBHBENVKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c23-18-11-24-22(27-21(18)31-13-14-1-5-17(29)6-2-14)26-19-12-25-28(20(19)15-3-4-15)16-7-9-30-10-8-16/h11-12,14-17,29H,1-10,13H2,(H,24,26,27).
What are the key properties of 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol?
4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol has a molecular weight of 431.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-cyclopropyl-1-(oxan-4-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]oxymethyl]cyclohexan-1-ol is sourced from PubChem (CID 165385539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).