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

C26H30N8O4S — CID 139269325

IUPAC(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H30N8O4S/c1-4-18(35)11-33-25(37)21-22(31(3)26(33)38)28-13-34(21)14(2)23(36)29-19-12-39-24(30-19)15-5-6-20(27-8-15)32-9-16-7-17(16)10-32/h5-6,8,12-14,16-17,21-22H,4,7,9-11H2,1-3H3,(H,29,36)/t14-,16?,17?,21?,22?/m0/s1
InChIKeyZFNGETBCRZKOPK-STTCYDOASA-N
MW550.65 g/mol
LogP1.90
Rot. Bonds8

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

(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269325) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269325
Molecular FormulaC26H30N8O4S
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C26H30N8O4S/c1-4-18(35)11-33-25(37)21-22(31(3)26(33)38)28-13-34(21)14(2)23(36)29-19-12-39-24(30-19)15-5-6-20(27-8-15)32-9-16-7-17(16)10-32/h5-6,8,12-14,16-17,21-22H,4,7,9-11H2,1-3H3,(H,29,36)/t14-,16?,17?,21?,22?/m0/s1
InChIKeyZFNGETBCRZKOPK-STTCYDOASA-N
XLogP1.90
TPSA131.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-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-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269325) is (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is CCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)N(C)C1=O.
What is the InChIKey of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is ZFNGETBCRZKOPK-STTCYDOASA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-4-18(35)11-33-25(37)21-22(31(3)26(33)38)28-13-34(21)14(2)23(36)29-19-12-39-24(30-19)15-5-6-20(27-8-15)32-9-16-7-17(16)10-32/h5-6,8,12-14,16-17,21-22H,4,7,9-11H2,1-3H3,(H,29,36)/t14-,16?,17?,21?,22?/m0/s1.
What are the key properties of (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 550.65 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-1,3-thiazol-4-yl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).