2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide

C25H33N5O — CID 123533414

IUPAC2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide
SMILESCC=C(C(=O)NC1CCNCC1)c1cc(-c2cncc(CN3CCCC3)c2)ccc1N
InChIInChI=1S/C25H33N5O/c1-2-22(25(31)29-21-7-9-27-10-8-21)23-14-19(5-6-24(23)26)20-13-18(15-28-16-20)17-30-11-3-4-12-30/h2,5-6,13-16,21,27H,3-4,7-12,17,26H2,1H3,(H,29,31)
InChIKeyQAAFXWUSRZLLEQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.20
Rot. Bonds6

About 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide

2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide (PubChem CID 123533414) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide.

Molecular Properties

Compound Name2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide
PubChem CID123533414
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide
SMILESCC=C(C(=O)NC1CCNCC1)c1cc(-c2cncc(CN3CCCC3)c2)ccc1N
InChIInChI=1S/C25H33N5O/c1-2-22(25(31)29-21-7-9-27-10-8-21)23-14-19(5-6-24(23)26)20-13-18(15-28-16-20)17-30-11-3-4-12-30/h2,5-6,13-16,21,27H,3-4,7-12,17,26H2,1H3,(H,29,31)
InChIKeyQAAFXWUSRZLLEQ-UHFFFAOYSA-N
XLogP3.20
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-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

Related Compounds

5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(1-propan-2-ylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381779
5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
CID 166774319
5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-N-(oxan-4-yl)-1H-indazole-3-carboxamide
CID 118381641
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-[(E)-prop-1-enyl]-1H-indazole-3-carboxamide
CID 166774184
2-[2-amino-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 123383091
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(1-prop-2-ynylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381541
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-1H-indazole-3-carboxamide
CID 118382252
N-cyclohexyl-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382226
N-cyclohexyl-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382016
5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381235
5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(1-propan-2-ylpiperidin-4-yl)-1H-indazole-3-carboxamide
CID 118381511
N-cyclopropyl-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381128

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide?
The IUPAC name of 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide (CID 123533414) is 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide.
What is the SMILES notation for 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide?
The canonical SMILES for 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide is CC=C(C(=O)NC1CCNCC1)c1cc(-c2cncc(CN3CCCC3)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide?
The InChIKey is QAAFXWUSRZLLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-2-22(25(31)29-21-7-9-27-10-8-21)23-14-19(5-6-24(23)26)20-13-18(15-28-16-20)17-30-11-3-4-12-30/h2,5-6,13-16,21,27H,3-4,7-12,17,26H2,1H3,(H,29,31).
What are the key properties of 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide?
2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]phenyl]-N-piperidin-4-ylbut-2-enamide is sourced from PubChem (CID 123533414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).