3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide

C56H42N12O5 — CID 160801474

IUPAC3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O
InChIInChI=1S/C28H20N6O2.C25H18N4O2.C3H4N2O/c1-31-24(27(30)35)15-18-6-5-7-20(14-18)34-16-23(25-26(29)32-17-33-28(25)34)19-10-12-22(13-11-19)36-21-8-3-2-4-9-21;26-24-23-22(18-9-11-21(12-10-18)31-20-7-2-1-3-8-20)14-29(25(23)28-16-27-24)19-6-4-5-17(13-19)15-30;1-5-2-3(4)6/h2-17H,(H2,30,35)(H2,29,32,33);1-16H,(H2,26,27,28);2H2,(H2,4,6)/b24-15-;;
InChIKeySDCYPGVAWPHEEP-UMVXWUIHSA-N
MW963.03 g/mol
LogP9.87
Rot. Bonds12

About 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide

3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide (PubChem CID 160801474) has the molecular formula C56H42N12O5 and a molecular weight of 963.03 g/mol. Its IUPAC name is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide.

Molecular Properties

Compound Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
PubChem CID160801474
Molecular FormulaC56H42N12O5
Molecular Weight963.03 g/mol
Exact Mass962.34
IUPAC Name3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O
InChIInChI=1S/C28H20N6O2.C25H18N4O2.C3H4N2O/c1-31-24(27(30)35)15-18-6-5-7-20(14-18)34-16-23(25-26(29)32-17-33-28(25)34)19-10-12-22(13-11-19)36-21-8-3-2-4-9-21;26-24-23-22(18-9-11-21(12-10-18)31-20-7-2-1-3-8-20)14-29(25(23)28-16-27-24)19-6-4-5-17(13-19)15-30;1-5-2-3(4)6/h2-17H,(H2,30,35)(H2,29,32,33);1-16H,(H2,26,27,28);2H2,(H2,4,6)/b24-15-;;
InChIKeySDCYPGVAWPHEEP-UMVXWUIHSA-N
XLogP9.87
TPSA243.89 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.03
LogP ≤ 59.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde
CID 86676489
3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 71245599
N-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
CID 78039053
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
7-(3,5-dimethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54548436
N-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 57235103
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
3-[4-amino-7-[3-[2-(dimethylamino)ethoxy]phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenol
CID 70205863
4-[[3-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)phenyl]methylamino]butan-1-ol
CID 54497445
(Z)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-3-phenylprop-2-en-1-one
CID 123755302
5-[4-(3-phenylmethoxyphenoxy)phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118119843
7-[3-(2-chloroethoxy)phenyl]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54542138

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The IUPAC name of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide (CID 160801474) is 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide.
What is the SMILES notation for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The canonical SMILES for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O.
What is the InChIKey of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The InChIKey is SDCYPGVAWPHEEP-UMVXWUIHSA-N. The full InChI is InChI=1S/C28H20N6O2.C25H18N4O2.C3H4N2O/c1-31-24(27(30)35)15-18-6-5-7-20(14-18)34-16-23(25-26(29)32-17-33-28(25)34)19-10-12-22(13-11-19)36-21-8-3-2-4-9-21;26-24-23-22(18-9-11-21(12-10-18)31-20-7-2-1-3-8-20)14-29(25(23)28-16-27-24)19-6-4-5-17(13-19)15-30;1-5-2-3(4)6/h2-17H,(H2,30,35)(H2,29,32,33);1-16H,(H2,26,27,28);2H2,(H2,4,6)/b24-15-;;.
What are the key properties of 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide has a molecular weight of 963.03 g/mol, XLogP of 9.87, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide is sourced from PubChem (CID 160801474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).