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

C16H17F8N5 — CID 167061135

IUPAC6-[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
SMILESC[C@@H](Nc1nc(C#CC2(CC(F)F)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C16H17F8N5/c1-8(15(19,20)21)25-12-27-11(3-4-14(5-6-14)7-10(17)18)28-13(29-12)26-9(2)16(22,23)24/h8-10H,5-7H2,1-2H3,(H2,25,26,27,28,29)/t8-,9-/m1/s1
InChIKeyYMKGNQSDXRCFDG-RKDXNWHRSA-N
MW431.33 g/mol
LogP4.38
Rot. Bonds6

About 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

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 (PubChem CID 167061135) has the molecular formula C16H17F8N5 and a molecular weight of 431.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID167061135
Molecular FormulaC16H17F8N5
Molecular Weight431.33 g/mol
Exact Mass431.14
IUPAC Name6-[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
SMILESC[C@@H](Nc1nc(C#CC2(CC(F)F)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C16H17F8N5/c1-8(15(19,20)21)25-12-27-11(3-4-14(5-6-14)7-10(17)18)28-13(29-12)26-9(2)16(22,23)24/h8-10H,5-7H2,1-2H3,(H2,25,26,27,28,29)/t8-,9-/m1/s1
InChIKeyYMKGNQSDXRCFDG-RKDXNWHRSA-N
XLogP4.38
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-(2-cyclobutylethynyl)-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 175731872
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-ethyl-2-N-(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 14822093
6-chloro-4-N-cyclohexyl-2-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 162445329
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)-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
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
2,6,6-trifluoro-3-[4-(methoxyamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-1-methylcyclohex-2-en-1-ol
CID 162611883
6-(6-methylsulfanyl-2-pyridinyl)-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 170162210

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Nc1nc(C#CC2(CC(F)F)CC2)nc(N[C@H](C)C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YMKGNQSDXRCFDG-RKDXNWHRSA-N. The full InChI is InChI=1S/C16H17F8N5/c1-8(15(19,20)21)25-12-27-11(3-4-14(5-6-14)7-10(17)18)28-13(29-12)26-9(2)16(22,23)24/h8-10H,5-7H2,1-2H3,(H2,25,26,27,28,29)/t8-,9-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 431.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167061135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).