N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide

C20H14Cl2N6O — CID 169450178

IUPACN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESO=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H14Cl2N6O/c21-16-6-1-12(9-17(16)22)10-26-28-20(29)13-2-4-14(5-3-13)27-19-15-7-8-23-18(15)24-11-25-19/h1-11H,(H,28,29)(H2,23,24,25,27)/b26-10+
InChIKeyYSOXMRLKWYBVKP-NSKAYECMSA-N
MW425.28 g/mol
LogP4.77
Rot. Bonds5

About N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide (PubChem CID 169450178) has the molecular formula C20H14Cl2N6O and a molecular weight of 425.28 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide
PubChem CID169450178
Molecular FormulaC20H14Cl2N6O
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide
SMILESO=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H14Cl2N6O/c21-16-6-1-12(9-17(16)22)10-26-28-20(29)13-2-4-14(5-3-13)27-19-15-7-8-23-18(15)24-11-25-19/h1-11H,(H,28,29)(H2,23,24,25,27)/b26-10+
InChIKeyYSOXMRLKWYBVKP-NSKAYECMSA-N
XLogP4.77
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(prop-2-enylcarbamoylamino)benzamide
CID 6265792
N-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875100
4-amino-3,5,6-trichloro-N-[(3,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 2487316
N-[4-(aminomethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174669328
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
3-(4-chlorophenyl)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6091820
N-[(3,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 5069524
4-amino-N-[(Z)-[3-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]-5-[(Z)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 98297741
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
4-amino-N-[[4-(hydroxyiminomethyl)phenyl]methylideneamino]benzamide
CID 137178269

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide (CID 169450178) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The canonical SMILES for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide is O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc(Nc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide?
The InChIKey is YSOXMRLKWYBVKP-NSKAYECMSA-N. The full InChI is InChI=1S/C20H14Cl2N6O/c21-16-6-1-12(9-17(16)22)10-26-28-20(29)13-2-4-14(5-3-13)27-19-15-7-8-23-18(15)24-11-25-19/h1-11H,(H,28,29)(H2,23,24,25,27)/b26-10+.
What are the key properties of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide?
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide has a molecular weight of 425.28 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzamide is sourced from PubChem (CID 169450178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).