2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone

C23H23N7O2 — CID 122432594

IUPAC2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N7O2/c24-12-19(31)29-11-10-16(13-29)30-23-20(22(25)26-14-27-23)21(28-30)15-6-8-18(9-7-15)32-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,25,26,27)/t16-/m1/s1
InChIKeyLZYFUNVMEHYHTB-MRXNPFEDSA-N
MW429.48 g/mol
LogP2.60
Rot. Bonds5

About 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone

2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 122432594) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID122432594
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H23N7O2/c24-12-19(31)29-11-10-16(13-29)30-23-20(22(25)26-14-27-23)21(28-30)15-6-8-18(9-7-15)32-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,25,26,27)/t16-/m1/s1
InChIKeyLZYFUNVMEHYHTB-MRXNPFEDSA-N
XLogP2.60
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone (CID 122432594) is 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone is NCC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LZYFUNVMEHYHTB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-12-19(31)29-11-10-16(13-29)30-23-20(22(25)26-14-27-23)21(28-30)15-6-8-18(9-7-15)32-17-4-2-1-3-5-17/h1-9,14,16H,10-13,24H2,(H2,25,26,27)/t16-/m1/s1.
What are the key properties of 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone?
2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 429.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 122432594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).