4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide

C26H30N6O3 — CID 156626157

IUPAC4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)C=CCN(C)C)ccc1C(=O)N1CCC(Nc2ncc3ccccc3n2)C1
InChIInChI=1S/C26H30N6O3/c1-31(2)13-6-9-24(33)28-19-10-11-21(23(15-19)35-3)25(34)32-14-12-20(17-32)29-26-27-16-18-7-4-5-8-22(18)30-26/h4-11,15-16,20H,12-14,17H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeySIGKFKBFXQQJJH-UHFFFAOYSA-N
MW474.57 g/mol
LogP3.02
Rot. Bonds8

About 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide

4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (PubChem CID 156626157) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
PubChem CID156626157
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)C=CCN(C)C)ccc1C(=O)N1CCC(Nc2ncc3ccccc3n2)C1
InChIInChI=1S/C26H30N6O3/c1-31(2)13-6-9-24(33)28-19-10-11-21(23(15-19)35-3)25(34)32-14-12-20(17-32)29-26-27-16-18-7-4-5-8-22(18)30-26/h4-11,15-16,20H,12-14,17H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeySIGKFKBFXQQJJH-UHFFFAOYSA-N
XLogP3.02
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide with MolForge

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Related Compounds

N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118026099
N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150080961
(E)-N-[6-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 167153923
4-amino-2-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]pyrimidine-5-carboxylic acid
CID 118038716
(E)-N-[4-[(3R)-3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-piperidin-1-ylbut-2-enamide
CID 147668383
N,N-dimethyl-2-[[1-[4-(propanoylamino)benzoyl]pyrrolidin-3-yl]amino]quinazoline-7-carboxamide
CID 147921458
N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 123245935
(E)-N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025506
N-[4-[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154047569

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (CID 156626157) is 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is COc1cc(NC(=O)C=CCN(C)C)ccc1C(=O)N1CCC(Nc2ncc3ccccc3n2)C1.
What is the InChIKey of 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The InChIKey is SIGKFKBFXQQJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-31(2)13-6-9-24(33)28-19-10-11-21(23(15-19)35-3)25(34)32-14-12-20(17-32)29-26-27-16-18-7-4-5-8-22(18)30-26/h4-11,15-16,20H,12-14,17H2,1-3H3,(H,28,33)(H,27,29,30).
What are the key properties of 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide has a molecular weight of 474.57 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-methoxy-4-[3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 156626157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).