(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide

C24H26BrN5O2 — CID 5328976

IUPAC(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
SMILESCOC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H26BrN5O2/c1-32-15-20-7-3-11-30(20)12-4-8-23(31)28-19-9-10-22-21(14-19)24(27-16-26-22)29-18-6-2-5-17(25)13-18/h2,4-6,8-10,13-14,16,20H,3,7,11-12,15H2,1H3,(H,28,31)(H,26,27,29)/b8-4+/t20-/m1/s1
InChIKeyRHVQWSMLJGXEQH-BTZGUFSASA-N
MW496.41 g/mol
LogP4.74
Rot. Bonds8

About (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide

(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide (PubChem CID 5328976) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
PubChem CID5328976
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide
SMILESCOC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C24H26BrN5O2/c1-32-15-20-7-3-11-30(20)12-4-8-23(31)28-19-9-10-22-21(14-19)24(27-16-26-22)29-18-6-2-5-17(25)13-18/h2,4-6,8-10,13-14,16,20H,3,7,11-12,15H2,1H3,(H,28,31)(H,26,27,29)/b8-4+/t20-/m1/s1
InChIKeyRHVQWSMLJGXEQH-BTZGUFSASA-N
XLogP4.74
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide (CID 5328976) is (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide is COC[C@H]1CCCN1C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide?
The InChIKey is RHVQWSMLJGXEQH-BTZGUFSASA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-32-15-20-7-3-11-30(20)12-4-8-23(31)28-19-9-10-22-21(14-19)24(27-16-26-22)29-18-6-2-5-17(25)13-18/h2,4-6,8-10,13-14,16,20H,3,7,11-12,15H2,1H3,(H,28,31)(H,26,27,29)/b8-4+/t20-/m1/s1.
What are the key properties of (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide?
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide has a molecular weight of 496.41 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 5328976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).