N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

C25H27ClFN5O2 — CID 123426498

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CC1CCOC1
InChIInChI=1S/C25H27ClFN5O2/c1-32(2)8-3-4-24(33)31-22-13-19-23(11-17(22)10-16-7-9-34-14-16)28-15-29-25(19)30-18-5-6-21(27)20(26)12-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyAXSKTASDDQRFGB-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.80
Rot. Bonds8

About N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 123426498) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID123426498
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CC1CCOC1
InChIInChI=1S/C25H27ClFN5O2/c1-32(2)8-3-4-24(33)31-22-13-19-23(11-17(22)10-16-7-9-34-14-16)28-15-29-25(19)30-18-5-6-21(27)20(26)12-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyAXSKTASDDQRFGB-UHFFFAOYSA-N
XLogP4.80
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.80
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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Related Compounds

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[4-(3-chloro-4-fluoroanilino)-6-[(3R)-oxolan-3-yl]oxyquinazolin-7-yl]-4-(dimethylamino)but-2-enamide
CID 162657752
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
CID 68659668
(E)-N-[4-[(5-chloro-4-fluorocyclohexa-1,5-dien-1-yl)amino]-7-[[(3S)-oxolan-3-yl]methyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 155084667
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418
benzenesulfonic acid;(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 66547003
(E)-N-[7-[[(3R,3aR,6S,6aS)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 71014245
N-[4-(3-chloro-4-fluoroanilino)-7-cyclobutyloxyquinazolin-6-yl]-4-[methyl(oxan-4-yl)amino]but-2-enamide
CID 54027399
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-[(5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134527521
(E)-N-[4-[4-chloro-3-(trifluoromethyl)anilino]-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141300608
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 130205525
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[cyclopropylmethyl(methyl)amino]but-2-enamide
CID 23159391

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 123426498) is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1CC1CCOC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is AXSKTASDDQRFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-32(2)8-3-4-24(33)31-22-13-19-23(11-17(22)10-16-7-9-34-14-16)28-15-29-25(19)30-18-5-6-21(27)20(26)12-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 483.98 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123426498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).