3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one

C24H22ClN9O2 — CID 175527693

About 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one (PubChem CID 175527693) has the molecular formula C24H22ClN9O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one
• PubChem CID: 175527693
• Molecular Formula: C24H22ClN9O2
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.16
• IUPAC Name: 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one
• SMILES: Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2cc(C3CC3)[nH]n2)o1
• InChI: InChI=1S/C24H22ClN9O2/c1-11(29-22-20(21(26)27-10-28-22)23-33-30-12(2)36-23)17-8-14-4-3-5-15(25)19(14)24(35)34(17)18-9-16(31-32-18)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H,31,32)(H3,26,27,28,29)/t11-/m0/s1
• InChIKey: BTCDTZJPDSRPLU-NSHDSACASA-N
• XLogP: 4.15
• TPSA: 153.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one (CID 175527693) is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one is Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2cc(C3CC3)[nH]n2)o1.

What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The InChIKey is BTCDTZJPDSRPLU-NSHDSACASA-N. The full InChI is InChI=1S/C24H22ClN9O2/c1-11(29-22-20(21(26)27-10-28-22)23-33-30-12(2)36-23)17-8-14-4-3-5-15(25)19(14)24(35)34(17)18-9-16(31-32-18)13-6-7-13/h3-5,8-11,13H,6-7H2,1-2H3,(H,31,32)(H3,26,27,28,29)/t11-/m0/s1.

What are the key properties of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one?

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one has a molecular weight of 503.95 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(5-cyclopropyl-1H-pyrazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 175527693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).