4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one

C20H23ClN6O2 — CID 155516391

IUPAC4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1
InChIInChI=1S/C20H23ClN6O2/c1-9-14(21)6-13(18(29-4)16(9)12-5-15(28)23-7-12)11(3)27-20-17(10(2)26-27)19(22)24-8-25-20/h6,8,11-12H,5,7H2,1-4H3,(H,23,28)(H2,22,24,25)/t11-,12?/m0/s1
InChIKeyGHMPGASLACURHJ-PXYINDEMSA-N
MW414.90 g/mol
LogP2.90
Rot. Bonds4

About 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one

4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one (PubChem CID 155516391) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
PubChem CID155516391
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one
SMILESCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1
InChIInChI=1S/C20H23ClN6O2/c1-9-14(21)6-13(18(29-4)16(9)12-5-15(28)23-7-12)11(3)27-20-17(10(2)26-27)19(22)24-8-25-20/h6,8,11-12H,5,7H2,1-4H3,(H,23,28)(H2,22,24,25)/t11-,12?/m0/s1
InChIKeyGHMPGASLACURHJ-PXYINDEMSA-N
XLogP2.90
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one (CID 155516391) is 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one is COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1.
What is the InChIKey of 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
The InChIKey is GHMPGASLACURHJ-PXYINDEMSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-9-14(21)6-13(18(29-4)16(9)12-5-15(28)23-7-12)11(3)27-20-17(10(2)26-27)19(22)24-8-25-20/h6,8,11-12H,5,7H2,1-4H3,(H,23,28)(H2,22,24,25)/t11-,12?/m0/s1.
What are the key properties of 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one?
4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one has a molecular weight of 414.90 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 155516391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).