N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

C23H25N5O3 — CID 164853338

IUPACN-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(C2=C3C=NC=C3NCN2C#Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H25N5O3/c1-4-22(29)26-17-6-8-27(14-17)23-20-12-24-13-21(20)25-15-28(23)7-5-16-9-18(30-2)11-19(10-16)31-3/h4,9-13,17,25H,1,6,8,14-15H2,2-3H3,(H,26,29)/t17-/m1/s1
InChIKeyUYRLEGLYXVHOHY-QGZVFWFLSA-N
MW419.49 g/mol
LogP1.39
Rot. Bonds5

About N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide

N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 164853338) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID164853338
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1CCN(C2=C3C=NC=C3NCN2C#Cc2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H25N5O3/c1-4-22(29)26-17-6-8-27(14-17)23-20-12-24-13-21(20)25-15-28(23)7-5-16-9-18(30-2)11-19(10-16)31-3/h4,9-13,17,25H,1,6,8,14-15H2,2-3H3,(H,26,29)/t17-/m1/s1
InChIKeyUYRLEGLYXVHOHY-QGZVFWFLSA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide (CID 164853338) is N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1CCN(C2=C3C=NC=C3NCN2C#Cc2cc(OC)cc(OC)c2)C1.
What is the InChIKey of N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is UYRLEGLYXVHOHY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-4-22(29)26-17-6-8-27(14-17)23-20-12-24-13-21(20)25-15-28(23)7-5-16-9-18(30-2)11-19(10-16)31-3/h4,9-13,17,25H,1,6,8,14-15H2,2-3H3,(H,26,29)/t17-/m1/s1.
What are the key properties of N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 419.49 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[3-[2-(3,5-dimethoxyphenyl)ethynyl]-1,2-dihydropyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 164853338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).