6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

C25H22N6O3 — CID 54755438

💊View drug profile → tirabrutinib hydrochloride
IUPAC6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeySEJLPXCPMNSRAM-GOSISDBHSA-N
MW454.49 g/mol
LogP2.75
Rot. Bonds4

About 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 54755438) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
PubChem CID54755438
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1
InChIKeySEJLPXCPMNSRAM-GOSISDBHSA-N
XLogP2.75
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one with MolForge

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Related Compounds

Tolebrutinib
CID 124111565
N-(3-Fluoro-4-(6-(pyrrolidine-1-carboxamido)pyrimidin-4-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 44177802
4-(9H-Purin-6-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 9844744
1-Pyrrolidinecarboxamide, N-[6-[2-fluoro-4-[[3-oxo-3-(phenylamino)-1-(trifluoromethyl)propyl]amino]phenoxy]-4-pyrimidinyl]-
CID 44177803
N-[4-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide
CID 72202733
N-[3-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72202734
2-(4-Aminoanilino)-8-(4-methoxyphenyl)pteridin-7-one
CID 72202866
[4-[2-(4-Methoxyanilino)-7-oxopteridin-8-yl]phenyl] prop-2-enoate
CID 72203001
N-[3-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide
CID 72203002
(E)-4-(dimethylamino)-N-[3-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]but-2-enamide
CID 72203136
8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
8-(3-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712978

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one (CID 54755438) is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is SEJLPXCPMNSRAM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1.
What are the key properties of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 454.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 54755438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).