[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

C23H25ClN6O4S2 — CID 118713273

About [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone

[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 118713273) has the molecular formula C23H25ClN6O4S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

• Compound Name: [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• PubChem CID: 118713273
• Molecular Formula: C23H25ClN6O4S2
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.11
• IUPAC Name: [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CC4CCC(C3)O4)cs2)ncc1Cl
• InChI: InChI=1S/C23H25ClN6O4S2/c1-13(2)36(32,33)19-6-4-3-5-17(19)26-20-16(24)9-25-22(28-20)29-23-27-18(12-35-23)21(31)30-10-14-7-8-15(11-30)34-14/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H2,25,26,27,28,29)
• InChIKey: VCZOBXHDCBJMQD-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The IUPAC name of [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 118713273) is [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone.

What is the SMILES notation for [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The canonical SMILES for [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3CC4CCC(C3)O4)cs2)ncc1Cl.

What is the InChIKey of [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

The InChIKey is VCZOBXHDCBJMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O4S2/c1-13(2)36(32,33)19-6-4-3-5-17(19)26-20-16(24)9-25-22(28-20)29-23-27-18(12-35-23)21(31)30-10-14-7-8-15(11-30)34-14/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H2,25,26,27,28,29).

What are the key properties of [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone?

[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 549.08 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 118713273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).