(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid

C50H52Cl2N10O6 — CID 167537849

About (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid

(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid (PubChem CID 167537849) has the molecular formula C50H52Cl2N10O6 and a molecular weight of 959.94 g/mol. Its IUPAC name is (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
• PubChem CID: 167537849
• Molecular Formula: C50H52Cl2N10O6
• Molecular Weight: 959.94 g/mol
• Exact Mass: 958.34
• IUPAC Name: (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2
• InChI: InChI=1S/2C25H26ClN5O3/c2*1-25(23(32)33)14-31(20-7-5-4-6-17(20)25)22-18(26)12-27-24(29-22)28-19-10-16-13-30(2)9-8-15(16)11-21(19)34-3/h2*4-7,10-12H,8-9,13-14H2,1-3H3,(H,32,33)(H,27,28,29)/t2*25-/m10/s1
• InChIKey: AUAFADDCYZLFQD-XMVNQWBZSA-N
• XLogP: 8.73
• TPSA: 181.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.94
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid?

The IUPAC name of (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid (CID 167537849) is (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid?

The canonical SMILES for (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2.COc1cc2c(cc1Nc1ncc(Cl)c(N3C[C@](C)(C(=O)O)c4ccccc43)n1)CN(C)CC2.

What is the InChIKey of (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid?

The InChIKey is AUAFADDCYZLFQD-XMVNQWBZSA-N. The full InChI is InChI=1S/2C25H26ClN5O3/c2*1-25(23(32)33)14-31(20-7-5-4-6-17(20)25)22-18(26)12-27-24(29-22)28-19-10-16-13-30(2)9-8-15(16)11-21(19)34-3/h2*4-7,10-12H,8-9,13-14H2,1-3H3,(H,32,33)(H,27,28,29)/t2*25-/m10/s1.

What are the key properties of (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid?

(3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid has a molecular weight of 959.94 g/mol, XLogP of 8.73, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid;(3S)-1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indole-3-carboxylic acid is sourced from PubChem (CID 167537849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).