6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

C15H17F6N5 — CID 175731872

IUPAC6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC2CCC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C15H17F6N5/c1-8(14(16,17)18)22-12-24-11(7-6-10-4-3-5-10)25-13(26-12)23-9(2)15(19,20)21/h8-10H,3-5H2,1-2H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1
InChIKeyBOHUZCQVLTVZAW-RKDXNWHRSA-N
MW381.32 g/mol
LogP3.75
Rot. Bonds4

About 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 175731872) has the molecular formula C15H17F6N5 and a molecular weight of 381.32 g/mol. Its IUPAC name is 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID175731872
Molecular FormulaC15H17F6N5
Molecular Weight381.32 g/mol
Exact Mass381.14
IUPAC Name6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC2CCC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C15H17F6N5/c1-8(14(16,17)18)22-12-24-11(7-6-10-4-3-5-10)25-13(26-12)23-9(2)15(19,20)21/h8-10H,3-5H2,1-2H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1
InChIKeyBOHUZCQVLTVZAW-RKDXNWHRSA-N
XLogP3.75
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 167061043
6-(3-aminobut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 172706843
6-(3,3-dimethylbut-1-ynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 167061122
6-[2-[1-(2,2-difluoroethyl)cyclopropyl]ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 167061135
6-chloro-4-N-cyclohexyl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445329
(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
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
6-(cyclopenten-1-yl)-4-N-propan-2-yl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445328
3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 151036273
6-chloro-4-N-ethyl-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822093
(1R)-3-[4,6-bis[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-deuterio-2,6-difluorocyclohex-2-en-1-ol
CID 162445387
1-deuterio-2-fluoro-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 162445372

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 175731872) is 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is C[C@@H](Nc1nc(C#CC2CCC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BOHUZCQVLTVZAW-RKDXNWHRSA-N. The full InChI is InChI=1S/C15H17F6N5/c1-8(14(16,17)18)22-12-24-11(7-6-10-4-3-5-10)25-13(26-12)23-9(2)15(19,20)21/h8-10H,3-5H2,1-2H3,(H2,22,23,24,25,26)/t8-,9-/m1/s1.
What are the key properties of 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 381.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 175731872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).