2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol

C27H36N8O2 — CID 144632905

IUPAC2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(-c3nn(CCO)cc3C)cn4C(C)C)n2)C[C@H]1C
InChIInChI=1S/C27H36N8O2/c1-17(2)35-16-21(26-19(4)15-34(32-26)10-11-36)20-13-29-25(12-22(20)35)30-24-6-8-28-27(31-24)33-9-7-23(37-5)18(3)14-33/h6,8,12-13,15-18,23,36H,7,9-11,14H2,1-5H3,(H,28,29,30,31)/t18-,23+/m1/s1
InChIKeyFQMKWSIOGGXPBE-JPYJTQIMSA-N
MW504.64 g/mol
LogP4.18
Rot. Bonds8

About 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol

2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol (PubChem CID 144632905) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol
PubChem CID144632905
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Name2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol
SMILESCO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(-c3nn(CCO)cc3C)cn4C(C)C)n2)C[C@H]1C
InChIInChI=1S/C27H36N8O2/c1-17(2)35-16-21(26-19(4)15-34(32-26)10-11-36)20-13-29-25(12-22(20)35)30-24-6-8-28-27(31-24)33-9-7-23(37-5)18(3)14-33/h6,8,12-13,15-18,23,36H,7,9-11,14H2,1-5H3,(H,28,29,30,31)/t18-,23+/m1/s1
InChIKeyFQMKWSIOGGXPBE-JPYJTQIMSA-N
XLogP4.18
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

[6-[[2-[(3S,4R)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]methanol
CID 90183617
N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-3-methyl-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
CID 144632955
2-[(3R,4S)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
CID 166546709
2-[(3S,4R)-4-methoxy-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-3-yl]oxyethanol
CID 166546996
N-(azetidin-3-yl)-6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 90183286
N-[2-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]-3-morpholin-4-yl-1-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
CID 134443076
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
6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-(2-methylsulfonylethyl)-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 90183283
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-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethanol
CID 135157039
6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-N-piperidin-4-yl-1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carboxamide
CID 142607761
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol (CID 144632905) is 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol is CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)c(-c3nn(CCO)cc3C)cn4C(C)C)n2)C[C@H]1C.
What is the InChIKey of 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol?
The InChIKey is FQMKWSIOGGXPBE-JPYJTQIMSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-17(2)35-16-21(26-19(4)15-34(32-26)10-11-36)20-13-29-25(12-22(20)35)30-24-6-8-28-27(31-24)33-9-7-23(37-5)18(3)14-33/h6,8,12-13,15-18,23,36H,7,9-11,14H2,1-5H3,(H,28,29,30,31)/t18-,23+/m1/s1.
What are the key properties of 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol?
2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol has a molecular weight of 504.64 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[[2-[(3R,4S)-4-methoxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-propan-2-ylpyrrolo[3,2-c]pyridin-3-yl]-4-methylpyrazol-1-yl]ethanol is sourced from PubChem (CID 144632905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).