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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCO[C@]1(C)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC[C@@H]1O
InChIInChI=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
InChIKeyBAYLLUHOICSKSG-RBJSKKJNSA-N
MW554.72 g/mol
LogP3.35
Rot. Bonds8

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 CID156550619
Molecular FormulaC28H38N6O4S
Molecular Weight554.72 g/mol
Exact Mass554.27
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
SMILESCO[C@]1(C)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)CC[C@@H]1O
InChIInChI=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
InChIKeyBAYLLUHOICSKSG-RBJSKKJNSA-N
XLogP3.35
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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).

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