(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide

C23H24F3N9O3S — CID 139269393

IUPAC(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC(F)(F)F)C(=O)N2C
InChIInChI=1S/C23H24F3N9O3S/c1-11(35-10-29-17-16(35)20(37)34(9-23(24,25)26)22(38)32(17)2)18(36)30-15-8-39-19(31-15)14-4-27-21(28-5-14)33-6-12-3-13(12)7-33/h4-5,8,10-13,16-17H,3,6-7,9H2,1-2H3,(H,30,36)/t11-,12?,13?,16?,17?/m0/s1
InChIKeyZVPUKFKXDNCNFK-FQROODSSSA-N
MW563.57 g/mol
LogP1.88
Rot. Bonds6

About (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269393) has the molecular formula C23H24F3N9O3S and a molecular weight of 563.57 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269393
Molecular FormulaC23H24F3N9O3S
Molecular Weight563.57 g/mol
Exact Mass563.17
IUPAC Name(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC(F)(F)F)C(=O)N2C
InChIInChI=1S/C23H24F3N9O3S/c1-11(35-10-29-17-16(35)20(37)34(9-23(24,25)26)22(38)32(17)2)18(36)30-15-8-39-19(31-15)14-4-27-21(28-5-14)33-6-12-3-13(12)7-33/h4-5,8,10-13,16-17H,3,6-7,9H2,1-2H3,(H,30,36)/t11-,12?,13?,16?,17?/m0/s1
InChIKeyZVPUKFKXDNCNFK-FQROODSSSA-N
XLogP1.88
TPSA127.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269393) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide is C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CC(F)(F)F)C(=O)N2C.
What is the InChIKey of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is ZVPUKFKXDNCNFK-FQROODSSSA-N. The full InChI is InChI=1S/C23H24F3N9O3S/c1-11(35-10-29-17-16(35)20(37)34(9-23(24,25)26)22(38)32(17)2)18(36)30-15-8-39-19(31-15)14-4-27-21(28-5-14)33-6-12-3-13(12)7-33/h4-5,8,10-13,16-17H,3,6-7,9H2,1-2H3,(H,30,36)/t11-,12?,13?,16?,17?/m0/s1.
What are the key properties of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 563.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2,2,2-trifluoroethyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).