(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol

C26H33FN6O2 — CID 166547287

IUPAC(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/t16-,21+,22-,26+/m1/s1
InChIKeyKNTXXLCLNJBCPL-DDKZFYNRSA-N
MW480.59 g/mol
LogP3.76
Rot. Bonds5

About (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol

(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (PubChem CID 166547287) has the molecular formula C26H33FN6O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
PubChem CID166547287
Molecular FormulaC26H33FN6O2
Molecular Weight480.59 g/mol
Exact Mass480.26
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/t16-,21+,22-,26+/m1/s1
InChIKeyKNTXXLCLNJBCPL-DDKZFYNRSA-N
XLogP3.76
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (CID 166547287) is (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is CC(C)c1ccc(N2C[C@H](O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The InChIKey is KNTXXLCLNJBCPL-DDKZFYNRSA-N. The full InChI is InChI=1S/C26H33FN6O2/c1-15(2)17-5-6-20(33-13-21(34)16(33)3)19-12-29-24(11-18(17)19)30-23-7-9-28-25(31-23)32-10-8-22(35)26(4,27)14-32/h5-7,9,11-12,15-16,21-22,34-35H,8,10,13-14H2,1-4H3,(H,28,29,30,31)/t16-,21+,22-,26+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol has a molecular weight of 480.59 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 166547287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).