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

C18H21F6N5 — CID 167061043

IUPAC6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC2(C3CCC3)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C18H21F6N5/c1-10(17(19,20)21)25-14-27-13(6-7-16(8-9-16)12-4-3-5-12)28-15(29-14)26-11(2)18(22,23)24/h10-12H,3-5,8-9H2,1-2H3,(H2,25,26,27,28,29)/t10-,11-/m1/s1
InChIKeySRKONHIGTIGIQK-GHMZBOCLSA-N
MW421.39 g/mol
LogP4.53
Rot. Bonds5

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

6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 167061043) has the molecular formula C18H21F6N5 and a molecular weight of 421.39 g/mol. Its IUPAC name is 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID167061043
Molecular FormulaC18H21F6N5
Molecular Weight421.39 g/mol
Exact Mass421.17
IUPAC Name6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
SMILESC[C@@H](Nc1nc(C#CC2(C3CCC3)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C18H21F6N5/c1-10(17(19,20)21)25-14-27-13(6-7-16(8-9-16)12-4-3-5-12)28-15(29-14)26-11(2)18(22,23)24/h10-12H,3-5,8-9H2,1-2H3,(H2,25,26,27,28,29)/t10-,11-/m1/s1
InChIKeySRKONHIGTIGIQK-GHMZBOCLSA-N
XLogP4.53
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.53
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-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 175731872
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-(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-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
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
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
(1R)-3-[4-[(3,3-difluorocyclopentyl)amino]-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 176644508
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-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-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine (CID 167061043) is 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-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-(1-cyclobutylcyclopropyl)ethynyl]-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-(1-cyclobutylcyclopropyl)ethynyl]-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#CC2(C3CCC3)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SRKONHIGTIGIQK-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H21F6N5/c1-10(17(19,20)21)25-14-27-13(6-7-16(8-9-16)12-4-3-5-12)28-15(29-14)26-11(2)18(22,23)24/h10-12H,3-5,8-9H2,1-2H3,(H2,25,26,27,28,29)/t10-,11-/m1/s1.
What are the key properties of 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine?
6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 421.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-cyclobutylcyclopropyl)ethynyl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 167061043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).