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

C26H28F2N8O5S — CID 139269535

IUPAC(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCOCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H28F2N8O5S/c1-13(36-12-30-21-20(36)24(39)35(25(40)33(21)2)7-15(37)10-41-3)22(38)31-18-11-42-23(32-18)14-4-5-19(29-6-14)34-8-16-17(9-34)26(16,27)28/h4-6,11-13,16-17,20-21H,7-10H2,1-3H3,(H,31,38)/t13-,16?,17?,20?,21?/m0/s1
InChIKeyDOWOKUOSLLJCTH-CQRABKBNSA-N
MW602.62 g/mol
LogP1.38
Rot. Bonds9

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

(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269535) has the molecular formula C26H28F2N8O5S and a molecular weight of 602.62 g/mol. Its IUPAC name is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269535
Molecular FormulaC26H28F2N8O5S
Molecular Weight602.62 g/mol
Exact Mass602.19
IUPAC Name(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCOCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H28F2N8O5S/c1-13(36-12-30-21-20(36)24(39)35(25(40)33(21)2)7-15(37)10-41-3)22(38)31-18-11-42-23(32-18)14-4-5-19(29-6-14)34-8-16-17(9-34)26(16,27)28/h4-6,11-13,16-17,20-21H,7-10H2,1-3H3,(H,31,38)/t13-,16?,17?,20?,21?/m0/s1
InChIKeyDOWOKUOSLLJCTH-CQRABKBNSA-N
XLogP1.38
TPSA140.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269535) is (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is COCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is DOWOKUOSLLJCTH-CQRABKBNSA-N. The full InChI is InChI=1S/C26H28F2N8O5S/c1-13(36-12-30-21-20(36)24(39)35(25(40)33(21)2)7-15(37)10-41-3)22(38)31-18-11-42-23(32-18)14-4-5-19(29-6-14)34-8-16-17(9-34)26(16,27)28/h4-6,11-13,16-17,20-21H,7-10H2,1-3H3,(H,31,38)/t13-,16?,17?,20?,21?/m0/s1.
What are the key properties of (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 602.62 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).