[3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

C24H23ClN8OS2 — CID 134153899

About [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone

[3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (PubChem CID 134153899) has the molecular formula C24H23ClN8OS2 and a molecular weight of 539.09 g/mol. Its IUPAC name is [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 134153899
• Molecular Formula: C24H23ClN8OS2
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.11
• IUPAC Name: [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone
• SMILES: Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Cl)cn4)C5)cn3)n2)s1
• InChI: InChI=1S/C24H23ClN8OS2/c1-13-21(36-14(2)29-13)19-12-35-24(30-19)31-20-6-3-15(7-26-20)22(34)33-17-4-5-18(33)11-32(10-17)23-27-8-16(25)9-28-23/h3,6-9,12,17-18H,4-5,10-11H2,1-2H3,(H,26,30,31)
• InChIKey: XAVHYQFKMPCMFW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone (CID 134153899) is [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Cl)cn4)C5)cn3)n2)s1.

What is the InChIKey of [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

The InChIKey is XAVHYQFKMPCMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN8OS2/c1-13-21(36-14(2)29-13)19-12-35-24(30-19)31-20-6-3-15(7-26-20)22(34)33-17-4-5-18(33)11-32(10-17)23-27-8-16(25)9-28-23/h3,6-9,12,17-18H,4-5,10-11H2,1-2H3,(H,26,30,31).

What are the key properties of [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone?

[3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone has a molecular weight of 539.09 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-chloropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 134153899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).