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

C28H31ClFN5O3 — CID 68659668

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
SMILESCN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC1CCOC1
InChIInChI=1S/C28H31ClFN5O3/c1-35(14-19-8-10-37-15-19)9-2-3-27(36)34-25-12-21-24(13-26(25)38-16-18-4-5-18)31-17-32-28(21)33-20-6-7-23(30)22(29)11-20/h2-3,6-7,11-13,17-19H,4-5,8-10,14-16H2,1H3,(H,34,36)(H,31,32,33)
InChIKeySFLYLOSMCQPLLL-UHFFFAOYSA-N
MW540.04 g/mol
LogP5.42
Rot. Bonds11

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

N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide (PubChem CID 68659668) has the molecular formula C28H31ClFN5O3 and a molecular weight of 540.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
PubChem CID68659668
Molecular FormulaC28H31ClFN5O3
Molecular Weight540.04 g/mol
Exact Mass539.21
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide
SMILESCN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC1CCOC1
InChIInChI=1S/C28H31ClFN5O3/c1-35(14-19-8-10-37-15-19)9-2-3-27(36)34-25-12-21-24(13-26(25)38-16-18-4-5-18)31-17-32-28(21)33-20-6-7-23(30)22(29)11-20/h2-3,6-7,11-13,17-19H,4-5,8-10,14-16H2,1H3,(H,34,36)(H,31,32,33)
InChIKeySFLYLOSMCQPLLL-UHFFFAOYSA-N
XLogP5.42
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.04
LogP ≤ 55.42
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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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[cyclopropylmethyl(methyl)amino]but-2-enamide
CID 23159391
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2,2-dimethoxyethyl(methyl)amino]but-2-enamide
CID 22270192
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[2-methoxypropyl(methyl)amino]but-2-enamide
CID 57182832
dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
CID 22270072
dimethyl 2-[[4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
CID 67024529
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(piperidin-4-yl)amino]but-2-enamide
CID 22989499
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-4-[bis(2-methoxyethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 10289727
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
(E)-4-[(4aS,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-N-[4-(3-chloro-4-fluoroanilino)-7-[[(3S)-oxolan-3-yl]methoxy]quinazolin-6-yl]but-2-enamide
CID 86305766
2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-(2-hydroxy-2-methylpropyl)amino]acetic acid
CID 18765557
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-cyclopropylpropoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 23159418

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide (CID 68659668) is N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide is CN(CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1)CC1CCOC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide?
The InChIKey is SFLYLOSMCQPLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN5O3/c1-35(14-19-8-10-37-15-19)9-2-3-27(36)34-25-12-21-24(13-26(25)38-16-18-4-5-18)31-17-32-28(21)33-20-6-7-23(30)22(29)11-20/h2-3,6-7,11-13,17-19H,4-5,8-10,14-16H2,1H3,(H,34,36)(H,31,32,33).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide has a molecular weight of 540.04 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[methyl(oxolan-3-ylmethyl)amino]but-2-enamide is sourced from PubChem (CID 68659668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).