N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone

C93H95Cl4N23O7S5 — CID 157260562

About N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone

N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 157260562) has the molecular formula C93H95Cl4N23O7S5 and a molecular weight of 1949.08 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone
• PubChem CID: 157260562
• Molecular Formula: C93H95Cl4N23O7S5
• Molecular Weight: 1949.08 g/mol
• Exact Mass: 1945.51
• IUPAC Name: N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone
• SMILES: C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ncnc4scnc34)cc3cccc(Cl)c23)CC1.CC(C)N1CCC(Oc2nc([C@H](C)Nc3ncnc4scnc34)cc3cccc(Cl)c23)CC1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)CC2CCOCC2)n1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1
• InChI: InChI=1S/C24H27ClN6OS.C23H25ClN6O2S2.C23H21ClN6O2S.C23H22ClN5O2S/c1-14(2)31-9-7-17(8-10-31)32-23-20-16(5-4-6-18(20)25)11-19(30-23)15(3)29-22-21-24(27-12-26-22)33-13-28-21;1-14(28-21-20-23(26-12-25-21)33-13-27-20)18-11-15-5-4-6-17(24)19(15)22(29-18)32-16-7-9-30(10-8-16)34(2,3)31;1-12(28-21-20-22(26-10-25-21)33-11-27-20)17-7-13-3-2-4-16(24)18(13)19(29-17)23(31)30-14-5-6-15(30)9-32-8-14;1-13(28-22-21-23(26-11-25-22)32-12-27-21)17-10-15-3-2-4-16(24)19(15)20(29-17)18(30)9-14-5-7-31-8-6-14/h4-6,11-15,17H,7-10H2,1-3H3,(H,26,27,29);4-6,11-14,16H,2,7-10H2,1,3H3,(H,25,26,28);2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H,25,26,28);2-4,10-14H,5-9H2,1H3,(H,25,26,28)/t15-;14-,34?;12-,14?,15?;13-/m0000/s1
• InChIKey: AXKCRWHOTHGEKN-XYPUBZSFSA-N
• XLogP: 20.20
• TPSA: 352.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1949.08
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone?

The IUPAC name of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone (CID 157260562) is N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone is C=S(C)(=O)N1CCC(Oc2nc([C@H](C)Nc3ncnc4scnc34)cc3cccc(Cl)c23)CC1.CC(C)N1CCC(Oc2nc([C@H](C)Nc3ncnc4scnc34)cc3cccc(Cl)c23)CC1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)CC2CCOCC2)n1.C[C@H](Nc1ncnc2scnc12)c1cc2cccc(Cl)c2c(C(=O)N2C3CCC2COC3)n1.

What is the InChIKey of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone?

The InChIKey is AXKCRWHOTHGEKN-XYPUBZSFSA-N. The full InChI is InChI=1S/C24H27ClN6OS.C23H25ClN6O2S2.C23H21ClN6O2S.C23H22ClN5O2S/c1-14(2)31-9-7-17(8-10-31)32-23-20-16(5-4-6-18(20)25)11-19(30-23)15(3)29-22-21-24(27-12-26-22)33-13-28-21;1-14(28-21-20-23(26-12-25-21)33-13-27-20)18-11-15-5-4-6-17(24)19(15)22(29-18)32-16-7-9-30(10-8-16)34(2,3)31;1-12(28-21-20-22(26-10-25-21)33-11-27-20)17-7-13-3-2-4-16(24)18(13)19(29-17)23(31)30-14-5-6-15(30)9-32-8-14;1-13(28-22-21-23(26-11-25-22)32-12-27-21)17-10-15-3-2-4-16(24)19(15)20(29-17)18(30)9-14-5-7-31-8-6-14/h4-6,11-15,17H,7-10H2,1-3H3,(H,26,27,29);4-6,11-14,16H,2,7-10H2,1,3H3,(H,25,26,28);2-4,7,10-12,14-15H,5-6,8-9H2,1H3,(H,25,26,28);2-4,10-14H,5-9H2,1H3,(H,25,26,28)/t15-;14-,34?;12-,14?,15?;13-/m0000/s1.

What are the key properties of N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone?

N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 1949.08 g/mol, XLogP of 20.20, 22 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[8-chloro-1-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;N-[(1S)-1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine;[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone;1-[8-chloro-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 157260562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).