(3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C28H38N6O4S — CID 156550619

About (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550619) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 156550619
• Molecular Formula: C28H38N6O4S
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.27
• IUPAC Name: (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CO[C@]1(C)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC[C@@H]1O
• InChI: InChI=1S/C28H38N6O4S/c1-18(2)20-6-7-23(34-14-19(15-34)16-39(5,36)37)22-13-30-26(12-21(20)22)31-25-8-10-29-27(32-25)33-11-9-24(35)28(3,17-33)38-4/h6-8,10,12-13,18-19,24,35H,9,11,14-17H2,1-5H3,(H,29,30,31,32)/t24-,28+/m0/s1
• InChIKey: BAYLLUHOICSKSG-RBJSKKJNSA-N
• XLogP: 3.35
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550619) is (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CO[C@]1(C)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC[C@@H]1O.

What is the InChIKey of (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is BAYLLUHOICSKSG-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-18(2)20-6-7-23(34-14-19(15-34)16-39(5,36)37)22-13-30-26(12-21(20)22)31-25-8-10-29-27(32-25)33-11-9-24(35)28(3,17-33)38-4/h6-8,10,12-13,18-19,24,35H,9,11,14-17H2,1-5H3,(H,29,30,31,32)/t24-,28+/m0/s1.

What are the key properties of (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

(3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 554.72 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-methoxy-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).