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

C26H30N6O3 — CID 151848932

IUPAC(E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](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)/b9-6+/t20-/m1/s1
InChIKeySIGKFKBFXQQJJH-AQDCRGGLSA-N
MW474.57 g/mol
LogP3.02
Rot. Bonds8

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

(E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (PubChem CID 151848932) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
PubChem CID151848932
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name(E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide
SMILESCOc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](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)/b9-6+/t20-/m1/s1
InChIKeySIGKFKBFXQQJJH-AQDCRGGLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide (CID 151848932) is (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is COc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CC[C@@H](Nc2ncc3ccccc3n2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
The InChIKey is SIGKFKBFXQQJJH-AQDCRGGLSA-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)/b9-6+/t20-/m1/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-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 (E)-4-(dimethylamino)-N-[3-methoxy-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]but-2-enamide is sourced from PubChem (CID 151848932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).