(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

C25H24N10O3 — CID 140811121

IUPAC(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILES[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H24N10O3/c1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t14-,16?,17?/m0/s1
InChIKeyGXRUNFDNAFARST-OOHWJJMZSA-N
MW512.53 g/mol
LogP1.28
Rot. Bonds6

About (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 140811121) has the molecular formula C25H24N10O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
PubChem CID140811121
Molecular FormulaC25H24N10O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC Name(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
SMILES[C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O
InChIInChI=1S/C25H24N10O3/c1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t14-,16?,17?/m0/s1
InChIKeyGXRUNFDNAFARST-OOHWJJMZSA-N
XLogP1.28
TPSA137.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The IUPAC name of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 140811121) is (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.
What is the SMILES notation for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The canonical SMILES for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is [C-]#[N+]Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2cncc(-c3ccc(N4CC5CC5C4)nc3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
The InChIKey is GXRUNFDNAFARST-OOHWJJMZSA-N. The full InChI is InChI=1S/C25H24N10O3/c1-14(34-13-29-22-21(34)24(37)35(12-26-2)25(38)32(22)3)23(36)31-19-9-27-8-18(30-19)15-4-5-20(28-7-15)33-10-16-6-17(16)11-33/h4-5,7-9,13-14,16-17H,6,10-12H2,1,3H3,(H,30,31,36)/t14-,16?,17?/m0/s1.
What are the key properties of (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?
(2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 512.53 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]pyrazin-2-yl]-2-[1-(isocyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 140811121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).