3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

C24H34N6O2 — CID 118251101

IUPAC3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)[C@H]1CCN(C(=O)/C=C/CNC(C)C)C1
InChIInChI=1S/C24H34N6O2/c1-5-30(20-9-12-29(16-20)23(31)7-6-10-26-17(2)3)21-13-19(15-28-24(21)32)18-8-11-27-22(14-18)25-4/h6-8,11,13-15,17,20,26H,5,9-10,12,16H2,1-4H3,(H,25,27)(H,28,32)/b7-6+/t20-/m0/s1
InChIKeyAZXPQOGLMHBLGE-YJJPMGAVSA-N
MW438.58 g/mol
LogP2.46
Rot. Bonds9

About 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118251101) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
PubChem CID118251101
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)[C@H]1CCN(C(=O)/C=C/CNC(C)C)C1
InChIInChI=1S/C24H34N6O2/c1-5-30(20-9-12-29(16-20)23(31)7-6-10-26-17(2)3)21-13-19(15-28-24(21)32)18-8-11-27-22(14-18)25-4/h6-8,11,13-15,17,20,26H,5,9-10,12,16H2,1-4H3,(H,25,27)(H,28,32)/b7-6+/t20-/m0/s1
InChIKeyAZXPQOGLMHBLGE-YJJPMGAVSA-N
XLogP2.46
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one 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-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118251101) is 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is CCN(c1cc(-c2ccnc(NC)c2)c[nH]c1=O)[C@H]1CCN(C(=O)/C=C/CNC(C)C)C1.
What is the InChIKey of 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The InChIKey is AZXPQOGLMHBLGE-YJJPMGAVSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-5-30(20-9-12-29(16-20)23(31)7-6-10-26-17(2)3)21-13-19(15-28-24(21)32)18-8-11-27-22(14-18)25-4/h6-8,11,13-15,17,20,26H,5,9-10,12,16H2,1-4H3,(H,25,27)(H,28,32)/b7-6+/t20-/m0/s1.
What are the key properties of 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 438.58 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3S)-1-[(E)-4-(propan-2-ylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118251101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).