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

C27H29N11O4 — CID 139269452

IUPAC(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(N5CC6CC6C5)nc4)n3)N(C)C2=O)n1
InChIInChI=1S/C27H29N11O4/c1-14(38-13-30-23-22(38)25(40)37(27(41)35(23)3)12-21-31-15(2)34-42-21)24(39)33-20-6-4-5-19(32-20)18-8-28-26(29-9-18)36-10-16-7-17(16)11-36/h4-6,8-9,13-14,16-17,22-23H,7,10-12H2,1-3H3,(H,32,33,39)/t14-,16?,17?,22?,23?/m0/s1
InChIKeyJMKIMDKRMCFIRD-FYJKQVCESA-N
MW571.60 g/mol
LogP1.15
Rot. Bonds7

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

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (PubChem CID 139269452) has the molecular formula C27H29N11O4 and a molecular weight of 571.60 g/mol. Its IUPAC name is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
PubChem CID139269452
Molecular FormulaC27H29N11O4
Molecular Weight571.60 g/mol
Exact Mass571.24
IUPAC Name(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide
SMILESCc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(N5CC6CC6C5)nc4)n3)N(C)C2=O)n1
InChIInChI=1S/C27H29N11O4/c1-14(38-13-30-23-22(38)25(40)37(27(41)35(23)3)12-21-31-15(2)34-42-21)24(39)33-20-6-4-5-19(32-20)18-8-28-26(29-9-18)36-10-16-7-17(16)11-36/h4-6,8-9,13-14,16-17,22-23H,7,10-12H2,1-3H3,(H,32,33,39)/t14-,16?,17?,22?,23?/m0/s1
InChIKeyJMKIMDKRMCFIRD-FYJKQVCESA-N
XLogP1.15
TPSA166.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)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-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide (CID 139269452) is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is Cc1noc(CN2C(=O)C3C(N=CN3[C@@H](C)C(=O)Nc3cccc(-c4cnc(N5CC6CC6C5)nc4)n3)N(C)C2=O)n1.
What is the InChIKey of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
The InChIKey is JMKIMDKRMCFIRD-FYJKQVCESA-N. The full InChI is InChI=1S/C27H29N11O4/c1-14(38-13-30-23-22(38)25(40)37(27(41)35(23)3)12-21-31-15(2)34-42-21)24(39)33-20-6-4-5-19(32-20)18-8-28-26(29-9-18)36-10-16-7-17(16)11-36/h4-6,8-9,13-14,16-17,22-23H,7,10-12H2,1-3H3,(H,32,33,39)/t14-,16?,17?,22?,23?/m0/s1.
What are the key properties of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide?
(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide has a molecular weight of 571.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-2-pyridinyl]-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxo-4,5-dihydropurin-7-yl]propanamide is sourced from PubChem (CID 139269452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).