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

C27H35FN6O4S — CID 156549911

IUPAC(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCO[C@@H]1[C@H](F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)C[C@@H]1O
InChIInChI=1S/C27H35FN6O4S/c1-16(2)18-5-6-22(33-11-17(12-33)15-39(4,36)37)20-10-30-25(9-19(18)20)31-24-7-8-29-27(32-24)34-13-21(28)26(38-3)23(35)14-34/h5-10,16-17,21,23,26,35H,11-15H2,1-4H3,(H,29,30,31,32)/t21-,23+,26-/m1/s1
InChIKeyNWDKASNUYKVQOS-VIICAESSSA-N
MW558.68 g/mol
LogP2.91
Rot. Bonds8

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

(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 156549911) has the molecular formula C27H35FN6O4S and a molecular weight of 558.68 g/mol. Its IUPAC name is (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
PubChem CID156549911
Molecular FormulaC27H35FN6O4S
Molecular Weight558.68 g/mol
Exact Mass558.24
IUPAC Name(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCO[C@@H]1[C@H](F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)C[C@@H]1O
InChIInChI=1S/C27H35FN6O4S/c1-16(2)18-5-6-22(33-11-17(12-33)15-39(4,36)37)20-10-30-25(9-19(18)20)31-24-7-8-29-27(32-24)34-13-21(28)26(38-3)23(35)14-34/h5-10,16-17,21,23,26,35H,11-15H2,1-4H3,(H,29,30,31,32)/t21-,23+,26-/m1/s1
InChIKeyNWDKASNUYKVQOS-VIICAESSSA-N
XLogP2.91
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (CID 156549911) is (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is CO[C@@H]1[C@H](F)CN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5)c4cn3)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is NWDKASNUYKVQOS-VIICAESSSA-N. The full InChI is InChI=1S/C27H35FN6O4S/c1-16(2)18-5-6-22(33-11-17(12-33)15-39(4,36)37)20-10-30-25(9-19(18)20)31-24-7-8-29-27(32-24)34-13-21(28)26(38-3)23(35)14-34/h5-10,16-17,21,23,26,35H,11-15H2,1-4H3,(H,29,30,31,32)/t21-,23+,26-/m1/s1.
What are the key properties of (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
(3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 558.68 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-5-fluoro-4-methoxy-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 156549911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).