N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

C19H21N5O2 — CID 144952655

IUPACN-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)C(C)(C)c3cnc(NC)nc32)c1
InChIInChI=1S/C19H21N5O2/c1-5-15(25)22-13-8-6-7-12(9-13)11-24-16-14(19(2,3)17(24)26)10-21-18(20-4)23-16/h5-10H,1,11H2,2-4H3,(H,22,25)(H,20,21,23)
InChIKeyZOSXNVYOUYGJRD-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.47
Rot. Bonds5

About N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide

N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (PubChem CID 144952655) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
PubChem CID144952655
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CN2C(=O)C(C)(C)c3cnc(NC)nc32)c1
InChIInChI=1S/C19H21N5O2/c1-5-15(25)22-13-8-6-7-12(9-13)11-24-16-14(19(2,3)17(24)26)10-21-18(20-4)23-16/h5-10H,1,11H2,2-4H3,(H,22,25)(H,20,21,23)
InChIKeyZOSXNVYOUYGJRD-UHFFFAOYSA-N
XLogP2.47
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide (CID 144952655) is N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CN2C(=O)C(C)(C)c3cnc(NC)nc32)c1.
What is the InChIKey of N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is ZOSXNVYOUYGJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-5-15(25)22-13-8-6-7-12(9-13)11-24-16-14(19(2,3)17(24)26)10-21-18(20-4)23-16/h5-10H,1,11H2,2-4H3,(H,22,25)(H,20,21,23).
What are the key properties of N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 351.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5,5-dimethyl-2-(methylamino)-6-oxopyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144952655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).