3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C24H24N6O3 — CID 152815917

IUPAC3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3Cc4cccnc4C3)cc2O1
InChIInChI=1S/C24H24N6O3/c1-24(14-31)10-16-8-18(29-23(32)17(11-25)22-27-6-3-7-28-22)20(9-21(16)33-24)30-12-15-4-2-5-26-19(15)13-30/h2-9,11,31H,10,12-14,25H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyULLQSCHZTRQDDW-DEOSSOPVSA-N
MW444.50 g/mol
LogP2.02
Rot. Bonds5

About 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 152815917) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
PubChem CID152815917
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3Cc4cccnc4C3)cc2O1
InChIInChI=1S/C24H24N6O3/c1-24(14-31)10-16-8-18(29-23(32)17(11-25)22-27-6-3-7-28-22)20(9-21(16)33-24)30-12-15-4-2-5-26-19(15)13-30/h2-9,11,31H,10,12-14,25H2,1H3,(H,29,32)/t24-/m0/s1
InChIKeyULLQSCHZTRQDDW-DEOSSOPVSA-N
XLogP2.02
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-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 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 152815917) is 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is C[C@@]1(CO)Cc2cc(NC(=O)C(=CN)c3ncccn3)c(N3Cc4cccnc4C3)cc2O1.
What is the InChIKey of 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
The InChIKey is ULLQSCHZTRQDDW-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-24(14-31)10-16-8-18(29-23(32)17(11-25)22-27-6-3-7-28-22)20(9-21(16)33-24)30-12-15-4-2-5-26-19(15)13-30/h2-9,11,31H,10,12-14,25H2,1H3,(H,29,32)/t24-/m0/s1.
What are the key properties of 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?
3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 444.50 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S)-6-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 152815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).