(2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

C25H27N9O5S — CID 118960996

About (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide

(2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (PubChem CID 118960996) has the molecular formula C25H27N9O5S and a molecular weight of 565.62 g/mol. Its IUPAC name is (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
• PubChem CID: 118960996
• Molecular Formula: C25H27N9O5S
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.19
• IUPAC Name: (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide
• SMILES: COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)cn3)n2)n(C)c1=O
• InChI: InChI=1S/C25H27N9O5S/c1-13(34-12-28-21-20(34)24(37)33(25(38)31(21)2)9-16(35)10-39-3)22(36)29-18-11-40-23(30-18)17-5-27-19(6-26-17)32-7-14-4-15(14)8-32/h5-6,11-15H,4,7-10H2,1-3H3,(H,29,36)/t13-,14?,15?/m0/s1
• InChIKey: HIXDYCDHBPZQDT-NFOMZHRRSA-N
• XLogP: 0.68
• TPSA: 159.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?

The IUPAC name of (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide (CID 118960996) is (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide.

What is the SMILES notation for (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?

The canonical SMILES for (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is COCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)Nc2csc(-c3cnc(N4CC5CC5C4)cn3)n2)n(C)c1=O.

What is the InChIKey of (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?

The InChIKey is HIXDYCDHBPZQDT-NFOMZHRRSA-N. The full InChI is InChI=1S/C25H27N9O5S/c1-13(34-12-28-21-20(34)24(37)33(25(38)31(21)2)9-16(35)10-39-3)22(36)29-18-11-40-23(30-18)17-5-27-19(6-26-17)32-7-14-4-15(14)8-32/h5-6,11-15H,4,7-10H2,1-3H3,(H,29,36)/t13-,14?,15?/m0/s1.

What are the key properties of (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide?

(2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide has a molecular weight of 565.62 g/mol, XLogP of 0.68, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[5-(3-azabicyclo[3.1.0]hexan-3-yl)pyrazin-2-yl]-1,3-thiazol-4-yl]-2-[1-(3-methoxy-2-oxopropyl)-3-methyl-2,6-dioxopurin-7-yl]propanamide is sourced from PubChem (CID 118960996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).