(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen

C24H25N11O3 — CID 145049262

About (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen (PubChem CID 145049262) has the molecular formula C24H25N11O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen
• PubChem CID: 145049262
• Molecular Formula: C24H25N11O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen
• SMILES: C[C@@H](C(=O)Nc1cncc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.[H][H]
• InChI: InChI=1S/C24H23N11O3.H2/c1-13(35-12-29-20-19(35)22(37)34(4-3-25)24(38)32(20)2)21(36)31-18-9-26-8-17(30-18)16-6-27-23(28-7-16)33-10-14-5-15(14)11-33;/h6-9,12-15H,4-5,10-11H2,1-2H3,(H,30,31,36);1H/t13-,14?,15?;/m0./s1
• InChIKey: ZSZGDXYTZBVFKP-PGXLAGJCSA-N
• XLogP: 0.57
• TPSA: 169.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen?

The IUPAC name of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen (CID 145049262) is (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen.

What is the SMILES notation for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen?

The canonical SMILES for (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen is C[C@@H](C(=O)Nc1cncc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC#N)c(=O)n2C.[H][H].

What is the InChIKey of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen?

The InChIKey is ZSZGDXYTZBVFKP-PGXLAGJCSA-N. The full InChI is InChI=1S/C24H23N11O3.H2/c1-13(35-12-29-20-19(35)22(37)34(4-3-25)24(38)32(20)2)21(36)31-18-9-26-8-17(30-18)16-6-27-23(28-7-16)33-10-14-5-15(14)11-33;/h6-9,12-15H,4-5,10-11H2,1-2H3,(H,30,31,36);1H/t13-,14?,15?;/m0./s1.

What are the key properties of (2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen?

(2S)-N-[6-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen has a molecular weight of 515.54 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 13 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]pyrazin-2-yl]-2-[1-(cyanomethyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide;molecular hydrogen is sourced from PubChem (CID 145049262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).