(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one

C29H35ClFN5O2 — CID 167578570

IUPAC(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C29H35ClFN5O2/c1-29(2,3)35-20-9-12-36(13-10-20)11-5-6-22(37)14-19-15-23-26(17-27(19)38-4)32-18-33-28(23)34-21-7-8-25(31)24(30)16-21/h5-8,15-18,20,35H,9-14H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyKJHICIRWVQIKSH-AATRIKPKSA-N
MW540.08 g/mol
LogP5.69
Rot. Bonds9

About (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one

(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one (PubChem CID 167578570) has the molecular formula C29H35ClFN5O2 and a molecular weight of 540.08 g/mol. Its IUPAC name is (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
PubChem CID167578570
Molecular FormulaC29H35ClFN5O2
Molecular Weight540.08 g/mol
Exact Mass539.25
IUPAC Name(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC(NC(C)(C)C)CC1
InChIInChI=1S/C29H35ClFN5O2/c1-29(2,3)35-20-9-12-36(13-10-20)11-5-6-22(37)14-19-15-23-26(17-27(19)38-4)32-18-33-28(23)34-21-7-8-25(31)24(30)16-21/h5-8,15-18,20,35H,9-14H2,1-4H3,(H,32,33,34)/b6-5+
InChIKeyKJHICIRWVQIKSH-AATRIKPKSA-N
XLogP5.69
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 55.69
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)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]pent-3-en-2-one
CID 167578571
(E)-5-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one
CID 158496944
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(5,5-dioxo-2,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-1-yl)pent-3-en-2-one
CID 159800164
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)pent-3-en-2-one
CID 159857876
(E)-5-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-(trideuteriomethoxy)quinazolin-6-yl]pent-3-en-2-one
CID 148648061
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N'-[1-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]piperidin-4-yl]undecanediamide
CID 167171875
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-5-[2-(methoxymethyl)azetidin-1-yl]pent-3-en-2-one
CID 159609261

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one (CID 167578570) is (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN1CCC(NC(C)(C)C)CC1.
What is the InChIKey of (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one?
The InChIKey is KJHICIRWVQIKSH-AATRIKPKSA-N. The full InChI is InChI=1S/C29H35ClFN5O2/c1-29(2,3)35-20-9-12-36(13-10-20)11-5-6-22(37)14-19-15-23-26(17-27(19)38-4)32-18-33-28(23)34-21-7-8-25(31)24(30)16-21/h5-8,15-18,20,35H,9-14H2,1-4H3,(H,32,33,34)/b6-5+.
What are the key properties of (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one?
(E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one has a molecular weight of 540.08 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(tert-butylamino)piperidin-1-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]pent-3-en-2-one is sourced from PubChem (CID 167578570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).