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

C26H26F2N8O3S — CID 139269528

IUPAC(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H26F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17,20-21H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?,20?,21?/m0/s1
InChIKeyCRWMUBXACZEUFK-LDUBGQPRSA-N
MW568.61 g/mol
LogP2.19
Rot. Bonds6

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

(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 139269528) has the molecular formula C26H26F2N8O3S and a molecular weight of 568.61 g/mol. Its IUPAC name is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID139269528
Molecular FormulaC26H26F2N8O3S
Molecular Weight568.61 g/mol
Exact Mass568.18
IUPAC Name(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCC#CCN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5C(C4)C5(F)F)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H26F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17,20-21H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?,20?,21?/m0/s1
InChIKeyCRWMUBXACZEUFK-LDUBGQPRSA-N
XLogP2.19
TPSA114.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 139269528) is (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is CC#CCN1C(=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)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is CRWMUBXACZEUFK-LDUBGQPRSA-N. The full InChI is InChI=1S/C26H26F2N8O3S/c1-4-5-8-35-24(38)20-21(33(3)25(35)39)30-13-36(20)14(2)22(37)31-18-12-40-23(32-18)15-6-7-19(29-9-15)34-10-16-17(11-34)26(16,27)28/h6-7,9,12-14,16-17,20-21H,8,10-11H2,1-3H3,(H,31,37)/t14-,16?,17?,20?,21?/m0/s1.
What are the key properties of (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 568.61 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-[2-[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 139269528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).