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

C29H37N9O2 — CID 166546561

IUPAC(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O
InChIInChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1
InChIKeyYHHYOBDAUCTJKR-BMYBADIKSA-N
MW543.68 g/mol
LogP3.60
Rot. Bonds7

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

(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (PubChem CID 166546561) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
PubChem CID166546561
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O
InChIInChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1
InChIKeyYHHYOBDAUCTJKR-BMYBADIKSA-N
XLogP3.60
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(3R,4S)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-4-methoxypiperidin-3-ol
CID 156550570
4-methoxy-1-[4-[[8-[3-(methylsulfanylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 156802262
1-[4-[[8-[3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol
CID 166547078
N-[(2R,3S)-1-[3-[[2-(3-fluoro-4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-2-methylazetidin-3-yl]-N-methylethanesulfonamide
CID 170048998
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-methylsulfonylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 170710865
1-[3-[[3-[[2-[(3R,4S)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxymethyl]azetidin-1-yl]ethanone
CID 166549939
N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
CID 166549902
(3R,4S)-3-fluoro-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156550648
1-[3-[(1R)-1-[[6-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]oxy]ethyl]azetidin-1-yl]ethanone
CID 166550063
2-[1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-yl]oxyethanol
CID 156538458
(3R,4S)-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 156549864
CID 174037888
CID 174037888

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol (CID 166546561) is (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is CO[C@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(c6nncn6C)[C@@H]5C)c4cn3)n2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
The InChIKey is YHHYOBDAUCTJKR-BMYBADIKSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-17(2)19-6-7-23(38-14-22(18(38)3)28-35-32-16-36(28)4)21-13-31-27(12-20(19)21)33-26-8-10-30-29(34-26)37-11-9-25(40-5)24(39)15-37/h6-8,10,12-13,16-18,22,24-25,39H,9,11,14-15H2,1-5H3,(H,30,31,33,34)/t18-,22?,24-,25-/m0/s1.
What are the key properties of (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol?
(3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol has a molecular weight of 543.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methoxy-1-[4-[[8-[(2S)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)azetidin-1-yl]-5-propan-2-ylisoquinolin-3-yl]amino]pyrimidin-2-yl]piperidin-3-ol is sourced from PubChem (CID 166546561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).