[3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C21H23ClN8O2S2 — CID 170430816

About [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430816) has the molecular formula C21H23ClN8O2S2 and a molecular weight of 519.06 g/mol. Its IUPAC name is [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• PubChem CID: 170430816
• Molecular Formula: C21H23ClN8O2S2
• Molecular Weight: 519.06 g/mol
• Exact Mass: 518.11
• IUPAC Name: [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
• SMILES: Cc1csc(C2(CNC(=O)O)C3CCN(c4cnc(Sc5ccnc(N)c5Cl)c(N)n4)CC32)n1
• InChI: InChI=1S/C21H23ClN8O2S2/c1-10-8-33-19(28-10)21(9-27-20(31)32)11-3-5-30(7-12(11)21)14-6-26-18(17(24)29-14)34-13-2-4-25-16(23)15(13)22/h2,4,6,8,11-12,27H,3,5,7,9H2,1H3,(H2,23,25)(H2,24,29)(H,31,32)
• InChIKey: GWFGOQKYRPJLSF-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 156.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.06
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The IUPAC name of [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430816) is [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

What is the SMILES notation for [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The canonical SMILES for [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is Cc1csc(C2(CNC(=O)O)C3CCN(c4cnc(Sc5ccnc(N)c5Cl)c(N)n4)CC32)n1.

What is the InChIKey of [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

The InChIKey is GWFGOQKYRPJLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2S2/c1-10-8-33-19(28-10)21(9-27-20(31)32)11-3-5-30(7-12(11)21)14-6-26-18(17(24)29-14)34-13-2-4-25-16(23)15(13)22/h2,4,6,8,11-12,27H,3,5,7,9H2,1H3,(H2,23,25)(H2,24,29)(H,31,32).

What are the key properties of [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?

[3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 519.06 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).