2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C50H41Cl2N13O6S — CID 144824135

About 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 144824135) has the molecular formula C50H41Cl2N13O6S and a molecular weight of 1022.94 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 144824135
• Molecular Formula: C50H41Cl2N13O6S
• Molecular Weight: 1022.94 g/mol
• Exact Mass: 1021.24
• IUPAC Name: 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccnc2c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(-c4ccnc5c(C(=O)N[C@@H](C)c6cc7cccc(Cl)c7c(=O)n6-c6ccccc6NS(C)(=O)=O)c(N)nn45)c3)c(N)nn12
• InChI: InChI=1S/C50H41Cl2N13O6S/c1-25-18-20-55-45-41(43(53)59-64(25)45)47(66)57-26(2)37-23-29-11-8-14-32(51)39(29)49(68)62(37)31-13-7-10-28(22-31)35-19-21-56-46-42(44(54)60-65(35)46)48(67)58-27(3)38-24-30-12-9-15-33(52)40(30)50(69)63(38)36-17-6-5-16-34(36)61-72(4,70)71/h5-24,26-27,61H,1-4H3,(H2,53,59)(H2,54,60)(H,57,66)(H,58,67)/t26-,27-/m0/s1
• InChIKey: JJAOMOUAIRJACD-SVBPBHIXSA-N
• XLogP: 7.18
• TPSA: 260.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.94
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 144824135) is 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccnc2c(C(=O)N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(-c4ccnc5c(C(=O)N[C@@H](C)c6cc7cccc(Cl)c7c(=O)n6-c6ccccc6NS(C)(=O)=O)c(N)nn45)c3)c(N)nn12.

What is the InChIKey of 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JJAOMOUAIRJACD-SVBPBHIXSA-N. The full InChI is InChI=1S/C50H41Cl2N13O6S/c1-25-18-20-55-45-41(43(53)59-64(25)45)47(66)57-26(2)37-23-29-11-8-14-32(51)39(29)49(68)62(37)31-13-7-10-28(22-31)35-19-21-56-46-42(44(54)60-65(35)46)48(67)58-27(3)38-24-30-12-9-15-33(52)40(30)50(69)63(38)36-17-6-5-16-34(36)61-72(4,70)71/h5-24,26-27,61H,1-4H3,(H2,53,59)(H2,54,60)(H,57,66)(H,58,67)/t26-,27-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1022.94 g/mol, XLogP of 7.18, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[2-[3-[2-amino-3-[[(1S)-1-[8-chloro-2-[2-(methanesulfonamido)phenyl]-1-oxoisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-8-chloro-1-oxoisoquinolin-3-yl]ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 144824135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).