(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide

C24H19ClN6O — CID 67207625

IUPAC(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H19ClN6O/c1-30(2)24(32)17(12-26)10-15-4-3-5-19(11-15)31-13-20(16-6-8-18(25)9-7-16)21-22(27)28-14-29-23(21)31/h3-11,13-14H,1-2H3,(H2,27,28,29)/b17-10+
InChIKeyFAVVILDPBCJWGV-LICLKQGHSA-N
MW442.91 g/mol
LogP4.32
Rot. Bonds4

About (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide

(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 67207625) has the molecular formula C24H19ClN6O and a molecular weight of 442.91 g/mol. Its IUPAC name is (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID67207625
Molecular FormulaC24H19ClN6O
Molecular Weight442.91 g/mol
Exact Mass442.13
IUPAC Name(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C/c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C24H19ClN6O/c1-30(2)24(32)17(12-26)10-15-4-3-5-19(11-15)31-13-20(16-6-8-18(25)9-7-16)21-22(27)28-14-29-23(21)31/h3-11,13-14H,1-2H3,(H2,27,28,29)/b17-10+
InChIKeyFAVVILDPBCJWGV-LICLKQGHSA-N
XLogP4.32
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (CID 67207625) is (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C/c1cccc(-n2cc(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is FAVVILDPBCJWGV-LICLKQGHSA-N. The full InChI is InChI=1S/C24H19ClN6O/c1-30(2)24(32)17(12-26)10-15-4-3-5-19(11-15)31-13-20(16-6-8-18(25)9-7-16)21-22(27)28-14-29-23(21)31/h3-11,13-14H,1-2H3,(H2,27,28,29)/b17-10+.
What are the key properties of (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
(E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 442.91 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 67207625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).