(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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide

C24H26F3N9O3S — CID 139269394

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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CCC(F)(F)F)C(=O)N2C
InChIInChI=1S/C24H26F3N9O3S/c1-12(36-11-30-18-17(36)21(38)35(23(39)33(18)2)4-3-24(25,26)27)19(37)31-16-10-40-20(32-16)15-6-28-22(29-7-15)34-8-13-5-14(13)9-34/h6-7,10-14,17-18H,3-5,8-9H2,1-2H3,(H,31,37)/t12-,13?,14?,17?,18?/m0/s1
InChIKeyNOLHGAQHAZRKIQ-FUXPSZTNSA-N
MW577.59 g/mol
LogP2.27
Rot. Bonds7

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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269394) has the molecular formula C24H26F3N9O3S and a molecular weight of 577.59 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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269394
Molecular FormulaC24H26F3N9O3S
Molecular Weight577.59 g/mol
Exact Mass577.18
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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESC[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CCC(F)(F)F)C(=O)N2C
InChIInChI=1S/C24H26F3N9O3S/c1-12(36-11-30-18-17(36)21(38)35(23(39)33(18)2)4-3-24(25,26)27)19(37)31-16-10-40-20(32-16)15-6-28-22(29-7-15)34-8-13-5-14(13)9-34/h6-7,10-14,17-18H,3-5,8-9H2,1-2H3,(H,31,37)/t12-,13?,14?,17?,18?/m0/s1
InChIKeyNOLHGAQHAZRKIQ-FUXPSZTNSA-N
XLogP2.27
TPSA127.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.59
LogP ≤ 52.27
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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269394) 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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide is C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)N1C=NC2C1C(=O)N(CCC(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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is NOLHGAQHAZRKIQ-FUXPSZTNSA-N. The full InChI is InChI=1S/C24H26F3N9O3S/c1-12(36-11-30-18-17(36)21(38)35(23(39)33(18)2)4-3-24(25,26)27)19(37)31-16-10-40-20(32-16)15-6-28-22(29-7-15)34-8-13-5-14(13)9-34/h6-7,10-14,17-18H,3-5,8-9H2,1-2H3,(H,31,37)/t12-,13?,14?,17?,18?/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-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 577.59 g/mol, XLogP of 2.27, 7 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-(3,3,3-trifluoropropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).