1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

C24H33F2N3O — CID 59599249

IUPAC1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)ncn1
InChIInChI=1S/C24H33F2N3O/c1-23(2,3)21-14-22(28-16-27-21)24(9-5-4-6-10-24)29-15-20(30)8-7-17-11-18(25)13-19(26)12-17/h11-14,16,20,29-30H,4-10,15H2,1-3H3
InChIKeyYKMDZRDPABMOMS-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.80
Rot. Bonds7

About 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol

1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 59599249) has the molecular formula C24H33F2N3O and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID59599249
Molecular FormulaC24H33F2N3O
Molecular Weight417.54 g/mol
Exact Mass417.26
IUPAC Name1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCC(C)(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)ncn1
InChIInChI=1S/C24H33F2N3O/c1-23(2,3)21-14-22(28-16-27-21)24(9-5-4-6-10-24)29-15-20(30)8-7-17-11-18(25)13-19(26)12-17/h11-14,16,20,29-30H,4-10,15H2,1-3H3
InChIKeyYKMDZRDPABMOMS-UHFFFAOYSA-N
XLogP4.80
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol (CID 59599249) is 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is CC(C)(C)c1cc(C2(NCC(O)CCc3cc(F)cc(F)c3)CCCCC2)ncn1.
What is the InChIKey of 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is YKMDZRDPABMOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O/c1-23(2,3)21-14-22(28-16-27-21)24(9-5-4-6-10-24)29-15-20(30)8-7-17-11-18(25)13-19(26)12-17/h11-14,16,20,29-30H,4-10,15H2,1-3H3.
What are the key properties of 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 417.54 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(6-tert-butylpyrimidin-4-yl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 59599249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).