[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol

C22H21F7N6OS — CID 88916881

IUPAC[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(N[C@H]2C=C[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35)/t12-,13+/m1/s1
InChIKeyRBGZOJTZKHFCBW-OLZOCXBDSA-N
MW550.50 g/mol
LogP5.36
Rot. Bonds8

About [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol

[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol (PubChem CID 88916881) has the molecular formula C22H21F7N6OS and a molecular weight of 550.50 g/mol. Its IUPAC name is [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol
PubChem CID88916881
Molecular FormulaC22H21F7N6OS
Molecular Weight550.50 g/mol
Exact Mass550.14
IUPAC Name[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol
SMILESCc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(N[C@H]2C=C[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35)/t12-,13+/m1/s1
InChIKeyRBGZOJTZKHFCBW-OLZOCXBDSA-N
XLogP5.36
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol?
The IUPAC name of [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol (CID 88916881) is [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol.
What is the SMILES notation for [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol?
The canonical SMILES for [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol is Cc1nc(NCC(F)(F)C(F)(F)C(F)(F)F)nc(N[C@H]2C=C[C@@H](CO)C2)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol?
The InChIKey is RBGZOJTZKHFCBW-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H21F7N6OS/c1-10-15(18-34-16-11(2)30-6-5-14(16)37-18)17(33-13-4-3-12(7-13)8-36)35-19(32-10)31-9-20(23,24)21(25,26)22(27,28)29/h3-6,12-13,36H,7-9H2,1-2H3,(H2,31,32,33,35)/t12-,13+/m1/s1.
What are the key properties of [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol?
[(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol has a molecular weight of 550.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-[[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]cyclopent-2-en-1-yl]methanol is sourced from PubChem (CID 88916881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).