(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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide

C25H28N8O4S — CID 139269355

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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C25H28N8O4S/c1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31/h4-5,7,11-12,14,16-17,20-21H,6,8-10H2,1-3H3,(H,28,35)/t14-,16?,17?,20?,21?/m0/s1
InChIKeyIUUFTTBJJIHWIL-LDUBGQPRSA-N
MW536.62 g/mol
LogP1.51
Rot. Bonds7

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-oxopropyl)-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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269355) has the molecular formula C25H28N8O4S and a molecular weight of 536.62 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-oxopropyl)-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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269355
Molecular FormulaC25H28N8O4S
Molecular Weight536.62 g/mol
Exact Mass536.20
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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide
SMILESCC(=O)CN1C(=O)C2C(N=CN2[C@@H](C)C(=O)Nc2csc(-c3ccc(N4CC5CC5C4)nc3)n2)N(C)C1=O
InChIInChI=1S/C25H28N8O4S/c1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31/h4-5,7,11-12,14,16-17,20-21H,6,8-10H2,1-3H3,(H,28,35)/t14-,16?,17?,20?,21?/m0/s1
InChIKeyIUUFTTBJJIHWIL-LDUBGQPRSA-N
XLogP1.51
TPSA131.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 51.51
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-oxopropyl)-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-oxopropyl)-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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide (CID 139269355) 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-oxopropyl)-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-oxopropyl)-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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is CC(=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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is IUUFTTBJJIHWIL-LDUBGQPRSA-N. The full InChI is InChI=1S/C25H28N8O4S/c1-13(34)8-32-24(36)20-21(30(3)25(32)37)27-12-33(20)14(2)22(35)28-18-11-38-23(29-18)15-4-5-19(26-7-15)31-9-16-6-17(16)10-31/h4-5,7,11-12,14,16-17,20-21H,6,8-10H2,1-3H3,(H,28,35)/t14-,16?,17?,20?,21?/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-oxopropyl)-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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 536.62 g/mol, XLogP of 1.51, 7 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-oxopropyl)-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).