3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

C16H21F4N5O — CID 162445333

IUPAC3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NC2CCC2)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C16H21F4N5O/c1-8(16(18,19)20)21-14-23-13(10-6-3-7-11(26)12(10)17)24-15(25-14)22-9-4-2-5-9/h8-9,11,26H,2-7H2,1H3,(H2,21,22,23,24,25)/t8-,11?/m1/s1
InChIKeyXKRNCJPVNVDGAE-RZZZFEHKSA-N
MW375.37 g/mol
LogP3.42
Rot. Bonds5

About 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol

3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol (PubChem CID 162445333) has the molecular formula C16H21F4N5O and a molecular weight of 375.37 g/mol. Its IUPAC name is 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
PubChem CID162445333
Molecular FormulaC16H21F4N5O
Molecular Weight375.37 g/mol
Exact Mass375.17
IUPAC Name3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NC2CCC2)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F
InChIInChI=1S/C16H21F4N5O/c1-8(16(18,19)20)21-14-23-13(10-6-3-7-11(26)12(10)17)24-15(25-14)22-9-4-2-5-9/h8-9,11,26H,2-7H2,1H3,(H2,21,22,23,24,25)/t8-,11?/m1/s1
InChIKeyXKRNCJPVNVDGAE-RZZZFEHKSA-N
XLogP3.42
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol with MolForge

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Launch Full Analysis

Related Compounds

Ranosidenib
CID 162445339
CID 137549638
CID 137549638
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 141745672
CID 141745678
CID 141745678
CID 141745684
CID 141745684
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 141745687
CID 141745692
CID 141745692
3-[4-(tert-butylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 156423209
3-[4-(ethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 156423237
CID 156423238
CID 156423238
(1S)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol
CID 156423282
6-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-7-fluorospiro[2.5]oct-6-en-8-ol
CID 156423328

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The IUPAC name of 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) is 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol.
What is the SMILES notation for 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The canonical SMILES for 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is C[C@@H](Nc1nc(NC2CCC2)nc(C2=C(F)C(O)CCC2)n1)C(F)(F)F.
What is the InChIKey of 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
The InChIKey is XKRNCJPVNVDGAE-RZZZFEHKSA-N. The full InChI is InChI=1S/C16H21F4N5O/c1-8(16(18,19)20)21-14-23-13(10-6-3-7-11(26)12(10)17)24-15(25-14)22-9-4-2-5-9/h8-9,11,26H,2-7H2,1H3,(H2,21,22,23,24,25)/t8-,11?/m1/s1.
What are the key properties of 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol?
3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol has a molecular weight of 375.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclobutylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2-fluorocyclohex-2-en-1-ol is sourced from PubChem (CID 162445333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).