1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C27H24N6O2 — CID 118356832

IUPAC1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2=C(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C27H24N6O2/c1-2-23(34)32-14-18-12-20(13-19(18)15-32)33-27-24(26(28)29-16-30-27)25(31-33)17-8-10-22(11-9-17)35-21-6-4-3-5-7-21/h2-11,16,20H,1,12-15H2,(H2,28,29,30)
InChIKeyPQSWGIDKXHNPHF-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.53
Rot. Bonds5

About 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 118356832) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
PubChem CID118356832
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2=C(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1
InChIInChI=1S/C27H24N6O2/c1-2-23(34)32-14-18-12-20(13-19(18)15-32)33-27-24(26(28)29-16-30-27)25(31-33)17-8-10-22(11-9-17)35-21-6-4-3-5-7-21/h2-11,16,20H,1,12-15H2,(H2,28,29,30)
InChIKeyPQSWGIDKXHNPHF-UHFFFAOYSA-N
XLogP4.53
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-prop-2-enoyl-1,3-dihydrocyclopenta[c]pyrrole-4,6-dione
CID 118356802
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-(2-ethenylcyclopropyl)methanone
CID 174716641
1-[(1S,5S)-7-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]prop-2-en-1-one
CID 130271839
[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-ethenylsulfonylmethanone
CID 78318121
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
1-[4-(buta-1,3-dien-2-ylamino)cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 146508340
6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 141439322
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-azabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 138629405
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 118356832) is 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2=C(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)C1.
What is the InChIKey of 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is PQSWGIDKXHNPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-23(34)32-14-18-12-20(13-19(18)15-32)33-27-24(26(28)29-16-30-27)25(31-33)17-8-10-22(11-9-17)35-21-6-4-3-5-7-21/h2-11,16,20H,1,12-15H2,(H2,28,29,30).
What are the key properties of 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?
1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 464.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118356832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).