N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide

C28H31N7O — CID 156833712

IUPACN-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(C(/C=N/C)=C(\C)N)c(C)c23)c1C
InChIInChI=1S/C28H31N7O/c1-8-23(36)33-26-15(2)9-10-20(17(26)4)25-24-16(3)21(22(12-30-6)18(5)29)13-31-28(24)34-27(25)19-11-32-35(7)14-19/h8-14H,1,29H2,2-7H3,(H,31,34)(H,33,36)/b22-18+,30-12+
InChIKeyCRQMNRBVVQMKDE-YIBNTTOISA-N
MW481.60 g/mol
LogP5.07
Rot. Bonds6

About N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide

N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide (PubChem CID 156833712) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
PubChem CID156833712
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC NameN-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1c(C)ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(C(/C=N/C)=C(\C)N)c(C)c23)c1C
InChIInChI=1S/C28H31N7O/c1-8-23(36)33-26-15(2)9-10-20(17(26)4)25-24-16(3)21(22(12-30-6)18(5)29)13-31-28(24)34-27(25)19-11-32-35(7)14-19/h8-14H,1,29H2,2-7H3,(H,31,34)(H,33,36)/b22-18+,30-12+
InChIKeyCRQMNRBVVQMKDE-YIBNTTOISA-N
XLogP5.07
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide (CID 156833712) is N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide is C=CC(=O)Nc1c(C)ccc(-c2c(-c3cnn(C)c3)[nH]c3ncc(C(/C=N/C)=C(\C)N)c(C)c23)c1C.
What is the InChIKey of N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?
The InChIKey is CRQMNRBVVQMKDE-YIBNTTOISA-N. The full InChI is InChI=1S/C28H31N7O/c1-8-23(36)33-26-15(2)9-10-20(17(26)4)25-24-16(3)21(22(12-30-6)18(5)29)13-31-28(24)34-27(25)19-11-32-35(7)14-19/h8-14H,1,29H2,2-7H3,(H,31,34)(H,33,36)/b22-18+,30-12+.
What are the key properties of N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide?
N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide has a molecular weight of 481.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(Z)-3-amino-1-methyliminobut-2-en-2-yl]-4-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,6-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 156833712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).