tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

C27H32ClN7O6S — CID 123202778

About tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate

tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (PubChem CID 123202778) has the molecular formula C27H32ClN7O6S and a molecular weight of 618.12 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
• PubChem CID: 123202778
• Molecular Formula: C27H32ClN7O6S
• Molecular Weight: 618.12 g/mol
• Exact Mass: 617.18
• IUPAC Name: tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
• SMILES: CC(NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN(C)S(C)(=O)=O
• InChI: InChI=1S/C27H32ClN7O6S/c1-16(19-15-17-9-7-10-18(28)20(17)25(37)34(19)14-13-33(5)42(6,39)40)30-24(36)21-22(31-26(38)41-27(2,3)4)32-35-12-8-11-29-23(21)35/h7-12,15-16H,13-14H2,1-6H3,(H,30,36)(H,31,32,38)
• InChIKey: YKJUFBMGQRBDPV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 157.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.12
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate (CID 123202778) is tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is CC(NC(=O)c1c(NC(=O)OC(C)(C)C)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1CCN(C)S(C)(=O)=O.

What is the InChIKey of tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

The InChIKey is YKJUFBMGQRBDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O6S/c1-16(19-15-17-9-7-10-18(28)20(17)25(37)34(19)14-13-33(5)42(6,39)40)30-24(36)21-22(31-26(38)41-27(2,3)4)32-35-12-8-11-29-23(21)35/h7-12,15-16H,13-14H2,1-6H3,(H,30,36)(H,31,32,38).

What are the key properties of tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate?

tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate has a molecular weight of 618.12 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[8-chloro-2-[2-[methyl(methylsulfonyl)amino]ethyl]-1-oxoisoquinolin-3-yl]ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 123202778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).