N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

C21H18N6O2 — CID 169422773

IUPACN-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(C3C=CC(=O)N=C3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C21H18N6O2/c1-3-15(28)26-14-7-4-12(5-8-14)19-17(13-6-9-16(29)23-10-13)18-20(22)24-11-25-21(18)27(19)2/h3-11,13H,1H2,2H3,(H,26,28)(H2,22,24,25)
InChIKeyOXVXFUIPVNRIAY-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.59
Rot. Bonds4

About N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide

N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (PubChem CID 169422773) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
PubChem CID169422773
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2c(C3C=CC(=O)N=C3)c3c(N)ncnc3n2C)cc1
InChIInChI=1S/C21H18N6O2/c1-3-15(28)26-14-7-4-12(5-8-14)19-17(13-6-9-16(29)23-10-13)18-20(22)24-11-25-21(18)27(19)2/h3-11,13H,1H2,2H3,(H,26,28)(H2,22,24,25)
InChIKeyOXVXFUIPVNRIAY-UHFFFAOYSA-N
XLogP2.59
TPSA115.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-amino-7-methyl-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308917
N-[4-[4-amino-5-(3-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309539
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
N-[4-(4-amino-5-bromo-7-methylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-2-methylprop-2-enamide
CID 155308889
N-[7-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]naphthalen-2-yl]prop-2-enamide
CID 155309475
tert-butyl 4-[4-amino-6-[4-(1-hydroxyprop-2-enylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 155309755
N-[4-[4-amino-5-[(4S)-4-formylcyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722796
N-[4-[4-amino-5-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310663
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-hydroxyethyl)benzamide
CID 155308956
N-[4-[4-amino-7-methyl-5-[4-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155308969
N-[3-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308891

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide (CID 169422773) is N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(C3C=CC(=O)N=C3)c3c(N)ncnc3n2C)cc1.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
The InChIKey is OXVXFUIPVNRIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-3-15(28)26-14-7-4-12(5-8-14)19-17(13-6-9-16(29)23-10-13)18-20(22)24-11-25-21(18)27(19)2/h3-11,13H,1H2,2H3,(H,26,28)(H2,22,24,25).
What are the key properties of N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide?
N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide has a molecular weight of 386.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-(6-oxo-3H-pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 169422773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).