4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile

C24H29ClN6O2 — CID 155489956

IUPAC4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile
SMILESCCOc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN([C@@H](C)CO)C1
InChIInChI=1S/C24H29ClN6O2/c1-5-33-22-17(15(4)31-8-13(2)20-23(27)28-12-29-24(20)31)6-19(25)18(7-26)21(22)16-9-30(10-16)14(3)11-32/h6,8,12,14-16,32H,5,9-11H2,1-4H3,(H2,27,28,29)/t14-,15?/m0/s1
InChIKeyBUQRMPNHWSWYKD-MLCCFXAWSA-N
MW468.99 g/mol
LogP3.63
Rot. Bonds7

About 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile

4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile (PubChem CID 155489956) has the molecular formula C24H29ClN6O2 and a molecular weight of 468.99 g/mol. Its IUPAC name is 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile
PubChem CID155489956
Molecular FormulaC24H29ClN6O2
Molecular Weight468.99 g/mol
Exact Mass468.20
IUPAC Name4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile
SMILESCCOc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN([C@@H](C)CO)C1
InChIInChI=1S/C24H29ClN6O2/c1-5-33-22-17(15(4)31-8-13(2)20-23(27)28-12-29-24(20)31)6-19(25)18(7-26)21(22)16-9-30(10-16)14(3)11-32/h6,8,12,14-16,32H,5,9-11H2,1-4H3,(H2,27,28,29)/t14-,15?/m0/s1
InChIKeyBUQRMPNHWSWYKD-MLCCFXAWSA-N
XLogP3.63
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile with MolForge

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Related Compounds

4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxypropyl)azetidin-3-yl]benzonitrile
CID 174732683
(2R)-2-[3-[3-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 163961069
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
2-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-2-methylpropanamide
CID 86677794
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]-N-ethylazetidine-1-carboxamide
CID 89420840
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
5-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-ethoxyphenyl]azetidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 165437094
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-cyano-6-methoxyphenyl]-N-butylazetidine-1-carboxamide
CID 130235779
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(azetidin-1-yl)-6-chloro-3-ethoxybenzonitrile
CID 175775950
4-[1-[(6-amino-5-prop-1-en-2-ylpyrimidin-4-yl)amino]ethyl]-6-chloro-3-ethoxy-2-[1-(2-hydroxyethyl)azetidin-3-yl]benzonitrile
CID 130253858
4-[1-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-methylamino]ethyl]-6-chloro-3-ethoxy-2-[1-(1-hydroxy-2-methylpropan-2-yl)azetidin-3-yl]benzonitrile
CID 130254598

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile?
The IUPAC name of 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile (CID 155489956) is 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile is CCOc1c(C(C)n2cc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN([C@@H](C)CO)C1.
What is the InChIKey of 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile?
The InChIKey is BUQRMPNHWSWYKD-MLCCFXAWSA-N. The full InChI is InChI=1S/C24H29ClN6O2/c1-5-33-22-17(15(4)31-8-13(2)20-23(27)28-12-29-24(20)31)6-19(25)18(7-26)21(22)16-9-30(10-16)14(3)11-32/h6,8,12,14-16,32H,5,9-11H2,1-4H3,(H2,27,28,29)/t14-,15?/m0/s1.
What are the key properties of 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile?
4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile has a molecular weight of 468.99 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]-6-chloro-3-ethoxy-2-[1-[(2S)-1-hydroxypropan-2-yl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 155489956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).