4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile

C22H26ClN7O2 — CID 89420800

IUPAC4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1
InChIInChI=1S/C22H26ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10-11,13-14,31H,7-9H2,1-4H3,(H2,25,26,27)/t11-,13-/m0/s1
InChIKeyKLKCQNBHXXLCHY-AAEUAGOBSA-N
MW455.95 g/mol
LogP2.64
Rot. Bonds6

About 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile

4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile (PubChem CID 89420800) has the molecular formula C22H26ClN7O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile
PubChem CID89420800
Molecular FormulaC22H26ClN7O2
Molecular Weight455.95 g/mol
Exact Mass455.18
IUPAC Name4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1
InChIInChI=1S/C22H26ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10-11,13-14,31H,7-9H2,1-4H3,(H2,25,26,27)/t11-,13-/m0/s1
InChIKeyKLKCQNBHXXLCHY-AAEUAGOBSA-N
XLogP2.64
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile?
The IUPAC name of 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile (CID 89420800) is 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile is COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1.
What is the InChIKey of 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile?
The InChIKey is KLKCQNBHXXLCHY-AAEUAGOBSA-N. The full InChI is InChI=1S/C22H26ClN7O2/c1-11(31)7-29-8-14(9-29)19-16(6-24)17(23)5-15(20(19)32-4)13(3)30-22-18(12(2)28-30)21(25)26-10-27-22/h5,10-11,13-14,31H,7-9H2,1-4H3,(H2,25,26,27)/t11-,13-/m0/s1.
What are the key properties of 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile?
4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile has a molecular weight of 455.95 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-2-[1-[(2S)-2-hydroxypropyl]azetidin-3-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 89420800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).