(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol

C22H21F7N6OS — CID 162589522

IUPAC(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2CC3C(O)[C@H]3C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-8-14(18-34-15-9(2)30-4-3-13(15)37-18)17(33-10-5-11-12(6-10)16(11)36)35-19(32-8)31-7-20(23,24)21(25,26)22(27,28)29/h3-4,10-12,16,36H,5-7H2,1-2H3,(H2,31,32,33,35)/t10?,11-,12?,16?/m0/s1
InChIKeyBTGQHAGLDQJFCI-VUDCPIFDSA-N
MW550.50 g/mol
LogP5.19
Rot. Bonds7

About (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol

(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol (PubChem CID 162589522) has the molecular formula C22H21F7N6OS and a molecular weight of 550.50 g/mol. Its IUPAC name is (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol.

Molecular Properties

Compound Name(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol
PubChem CID162589522
Molecular FormulaC22H21F7N6OS
Molecular Weight550.50 g/mol
Exact Mass550.14
IUPAC Name(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2CC3C(O)[C@H]3C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-8-14(18-34-15-9(2)30-4-3-13(15)37-18)17(33-10-5-11-12(6-10)16(11)36)35-19(32-8)31-7-20(23,24)21(25,26)22(27,28)29/h3-4,10-12,16,36H,5-7H2,1-2H3,(H2,31,32,33,35)/t10?,11-,12?,16?/m0/s1
InChIKeyBTGQHAGLDQJFCI-VUDCPIFDSA-N
XLogP5.19
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol?
The IUPAC name of (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol (CID 162589522) is (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol.
What is the SMILES notation for (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol?
The canonical SMILES for (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol is Cc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(NC2CC3C(O)[C@H]3C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol?
The InChIKey is BTGQHAGLDQJFCI-VUDCPIFDSA-N. The full InChI is InChI=1S/C22H21F7N6OS/c1-8-14(18-34-15-9(2)30-4-3-13(15)37-18)17(33-10-5-11-12(6-10)16(11)36)35-19(32-8)31-7-20(23,24)21(25,26)22(27,28)29/h3-4,10-12,16,36H,5-7H2,1-2H3,(H2,31,32,33,35)/t10?,11-,12?,16?/m0/s1.
What are the key properties of (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol?
(5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol has a molecular weight of 550.50 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[2-(2,2,3,3,4,4,4-heptafluorobutylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]bicyclo[3.1.0]hexan-6-ol is sourced from PubChem (CID 162589522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).