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

C44H32Cl2N12O3 — CID 159818438

IUPAC3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O
InChIInChI=1S/C22H15ClN6O.C19H13ClN4O.C3H4N2O/c1-26-18(21(25)30)10-13-3-2-4-16(9-13)29-11-17(14-5-7-15(23)8-6-14)19-20(24)27-12-28-22(19)29;20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19;1-5-2-3(4)6/h2-12H,(H2,25,30)(H2,24,27,28);1-11H,(H2,21,22,23);2H2,(H2,4,6)/b18-10-;;
InChIKeyNLXPOARIQQMGTO-YJPGMQMWSA-N
MW847.73 g/mol
LogP7.60
Rot. Bonds8

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

3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide (PubChem CID 159818438) has the molecular formula C44H32Cl2N12O3 and a molecular weight of 847.73 g/mol. Its IUPAC name is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide.

Molecular Properties

Compound Name3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
PubChem CID159818438
Molecular FormulaC44H32Cl2N12O3
Molecular Weight847.73 g/mol
Exact Mass846.21
IUPAC Name3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide
SMILESNc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O
InChIInChI=1S/C22H15ClN6O.C19H13ClN4O.C3H4N2O/c1-26-18(21(25)30)10-13-3-2-4-16(9-13)29-11-17(14-5-7-15(23)8-6-14)19-20(24)27-12-28-22(19)29;20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19;1-5-2-3(4)6/h2-12H,(H2,25,30)(H2,24,27,28);1-11H,(H2,21,22,23);2H2,(H2,4,6)/b18-10-;;
InChIKeyNLXPOARIQQMGTO-YJPGMQMWSA-N
XLogP7.60
TPSA225.43 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.73
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

2-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683796
N-(5-{[7-(2-amino-2-oxoethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]carbonyl}pyridin-3-yl)-2-(4-chlorophenyl)acetamide
CID 70817658
3-(4-chlorophenyl)-N-[5-(7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]propanamide
CID 90683797
N-(3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)phenyl)-4-chlorobenzamide
CID 51000609
2-chloro-N-[3-[3-[2-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 67160639
2-chloro-N-[3-[3-[2-[3-[2-(3-fluoropyrrolidin-1-yl)ethyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]benzamide
CID 77234224
4-[4-[[1-[[4-[2-(3-Chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 177212100
3-[6-[4-[3-[4-[[4-[2-(3-chloro-5-fluoroanilino)-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]propyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177212284
{4-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}(4-fluorophenyl)methanone
CID 16646746
{4-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}(2-fluorophenyl)methanone
CID 16646750
{4-[7-(4-chlorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}(3-fluorophenyl)methanone
CID 16646753
(4-chlorophenyl){4-[7-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl}methanone
CID 16646787

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The IUPAC name of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide (CID 159818438) is 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)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-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The canonical SMILES for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide is Nc1ncnc2c1c(-c1ccc(Cl)cc1)cn2-c1cccc(C=O)c1.[C-]#[N+]/C(=C\c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1)C(N)=O.[C-]#[N+]CC(N)=O.
What is the InChIKey of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
The InChIKey is NLXPOARIQQMGTO-YJPGMQMWSA-N. The full InChI is InChI=1S/C22H15ClN6O.C19H13ClN4O.C3H4N2O/c1-26-18(21(25)30)10-13-3-2-4-16(9-13)29-11-17(14-5-7-15(23)8-6-14)19-20(24)27-12-28-22(19)29;20-14-6-4-13(5-7-14)16-9-24(15-3-1-2-12(8-15)10-25)19-17(16)18(21)22-11-23-19;1-5-2-3(4)6/h2-12H,(H2,25,30)(H2,24,27,28);1-11H,(H2,21,22,23);2H2,(H2,4,6)/b18-10-;;.
What are the key properties of 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide?
3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide has a molecular weight of 847.73 g/mol, XLogP of 7.60, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]benzaldehyde;(Z)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-isocyanoprop-2-enamide;2-isocyanoacetamide is sourced from PubChem (CID 159818438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).