3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

C18H23F4N5O — CID 162483946

IUPAC3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESCC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(C3=C(F)C(O)CCC3)n2)C1
InChIInChI=1S/C18H23F4N5O/c1-17(20)5-9(6-17)23-15-25-14(11-3-2-4-12(28)13(11)19)26-16(27-15)24-10-7-18(21,22)8-10/h9-10,12,28H,2-8H2,1H3,(H2,23,24,25,26,27)
InChIKeyBIIBRELQBUTMCC-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.61
Rot. Bonds5

About 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (PubChem CID 162483946) has the molecular formula C18H23F4N5O and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
PubChem CID162483946
Molecular FormulaC18H23F4N5O
Molecular Weight401.41 g/mol
Exact Mass401.18
IUPAC Name3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESCC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(C3=C(F)C(O)CCC3)n2)C1
InChIInChI=1S/C18H23F4N5O/c1-17(20)5-9(6-17)23-15-25-14(11-3-2-4-12(28)13(11)19)26-16(27-15)24-10-7-18(21,22)8-10/h9-10,12,28H,2-8H2,1H3,(H2,23,24,25,26,27)
InChIKeyBIIBRELQBUTMCC-UHFFFAOYSA-N
XLogP3.61
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol with MolForge

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Related Compounds

(1R)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 138468951
(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644516
6,6-dideuterio-3-[4-[(3,3-difluorocyclobutyl)amino]-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 159330518
3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 162445333
(1S)-2-fluoro-3-[4-(1,1,1-trifluoropropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohept-2-en-1-ol
CID 162445395
2-fluoro-3-[4-methyl-6-[(2-methylpropan-2-yl)oxyamino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469341
3-[4-(cyclopropylamino)-6-(1,1,1-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2,6,6-trifluorocyclohex-2-en-1-ol
CID 162445299
(1S)-3-[4-[[(1R)-3,3-difluorocyclopentyl]amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644513
(1R)-2-fluoro-3-[4-[methyl-[(2R)-1,1,1-trifluoropropan-2-yl]amino]-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860188
2-fluoro-3-[4-(3-methylbutyl)-6-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 138469046
3-[4-chloro-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 175486062
3-[4-amino-6-(1,1,3-trifluoropropan-2-ylamino)-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 175486048

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The IUPAC name of 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (CID 162483946) is 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.
What is the SMILES notation for 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The canonical SMILES for 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is CC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(C3=C(F)C(O)CCC3)n2)C1.
What is the InChIKey of 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The InChIKey is BIIBRELQBUTMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4N5O/c1-17(20)5-9(6-17)23-15-25-14(11-3-2-4-12(28)13(11)19)26-16(27-15)24-10-7-18(21,22)8-10/h9-10,12,28H,2-8H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol has a molecular weight of 401.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,3-difluorocyclobutyl)amino]-6-[(3-fluoro-3-methylcyclobutyl)amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is sourced from PubChem (CID 162483946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).