(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

C19H22F3N5OS2 — CID 87798666

IUPAC(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCc2ccccc2C(F)(F)F)nc2nc(N)sc12
InChIInChI=1S/C19H22F3N5OS2/c1-10(2)7-12(8-28)24-15-14-16(25-17(23)30-14)27-18(26-15)29-9-11-5-3-4-6-13(11)19(20,21)22/h3-6,10,12,28H,7-9H2,1-2H3,(H3,23,24,25,26,27)/t12-/m1/s1
InChIKeyXRVWRDMNCGOQFZ-GFCCVEGCSA-N
MW457.55 g/mol
LogP4.80
Rot. Bonds8

About (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol

(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (PubChem CID 87798666) has the molecular formula C19H22F3N5OS2 and a molecular weight of 457.55 g/mol. Its IUPAC name is (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
PubChem CID87798666
Molecular FormulaC19H22F3N5OS2
Molecular Weight457.55 g/mol
Exact Mass457.12
IUPAC Name(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)C[C@H](CO)Nc1nc(SCc2ccccc2C(F)(F)F)nc2nc(N)sc12
InChIInChI=1S/C19H22F3N5OS2/c1-10(2)7-12(8-28)24-15-14-16(25-17(23)30-14)27-18(26-15)29-9-11-5-3-4-6-13(11)19(20,21)22/h3-6,10,12,28H,7-9H2,1-2H3,(H3,23,24,25,26,27)/t12-/m1/s1
InChIKeyXRVWRDMNCGOQFZ-GFCCVEGCSA-N
XLogP4.80
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol (CID 87798666) is (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2C(F)(F)F)nc2nc(N)sc12.
What is the InChIKey of (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
The InChIKey is XRVWRDMNCGOQFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F3N5OS2/c1-10(2)7-12(8-28)24-15-14-16(25-17(23)30-14)27-18(26-15)29-9-11-5-3-4-6-13(11)19(20,21)22/h3-6,10,12,28H,7-9H2,1-2H3,(H3,23,24,25,26,27)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol has a molecular weight of 457.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-amino-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 87798666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).