(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol

C16H20F5N5O — CID 176644520

IUPAC(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NCC2CC2)nc(C2=C(F)[C@@H](O)C(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C16H20F5N5O/c1-7(16(19,20)21)23-15-25-13(9-4-5-10(17)12(27)11(9)18)24-14(26-15)22-6-8-2-3-8/h7-8,10,12,27H,2-6H2,1H3,(H2,22,23,24,25,26)/t7-,10?,12+/m1/s1
InChIKeyOOHZIKISWWWSIZ-ATWGOZOYSA-N
MW393.36 g/mol
LogP3.23
Rot. Bonds6

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

(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (PubChem CID 176644520) has the molecular formula C16H20F5N5O and a molecular weight of 393.36 g/mol. Its IUPAC name is (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
PubChem CID176644520
Molecular FormulaC16H20F5N5O
Molecular Weight393.36 g/mol
Exact Mass393.16
IUPAC Name(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
SMILESC[C@@H](Nc1nc(NCC2CC2)nc(C2=C(F)[C@@H](O)C(F)CC2)n1)C(F)(F)F
InChIInChI=1S/C16H20F5N5O/c1-7(16(19,20)21)23-15-25-13(9-4-5-10(17)12(27)11(9)18)24-14(26-15)22-6-8-2-3-8/h7-8,10,12,27H,2-6H2,1H3,(H2,22,23,24,25,26)/t7-,10?,12+/m1/s1
InChIKeyOOHZIKISWWWSIZ-ATWGOZOYSA-N
XLogP3.23
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(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
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
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
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
(1S)-3-[4,6-bis[(3,3-difluorocyclobutyl)amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol
CID 176644516
2,6,6-trifluoro-3-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-6-(3,3,3-trifluoroprop-1-en-2-ylamino)-1,3,5-triazin-2-yl]cyclohex-2-en-1-ol
CID 166860252
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-chloro-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-one
CID 162483940
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The IUPAC name of (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol (CID 176644520) is (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol.
What is the SMILES notation for (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The canonical SMILES for (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is C[C@@H](Nc1nc(NCC2CC2)nc(C2=C(F)[C@@H](O)C(F)CC2)n1)C(F)(F)F.
What is the InChIKey of (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
The InChIKey is OOHZIKISWWWSIZ-ATWGOZOYSA-N. The full InChI is InChI=1S/C16H20F5N5O/c1-7(16(19,20)21)23-15-25-13(9-4-5-10(17)12(27)11(9)18)24-14(26-15)22-6-8-2-3-8/h7-8,10,12,27H,2-6H2,1H3,(H2,22,23,24,25,26)/t7-,10?,12+/m1/s1.
What are the key properties of (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol?
(1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol has a molecular weight of 393.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-(cyclopropylmethylamino)-6-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]-1,3,5-triazin-2-yl]-2,6-difluorocyclohex-2-en-1-ol is sourced from PubChem (CID 176644520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).