N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide

C23H21ClFN5O2 — CID 11590557

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide
SMILESO=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClFN5O2/c24-19-14-17(4-6-20(19)25)29-23-18-13-16(5-7-21(18)26-15-27-23)28-22(31)3-1-2-8-30-9-11-32-12-10-30/h4-7,13-15H,2,8-12H2,(H,28,31)(H,26,27,29)
InChIKeyOETCDAITXCDXIB-UHFFFAOYSA-N
MW453.91 g/mol
LogP3.83
Rot. Bonds5

About N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide (PubChem CID 11590557) has the molecular formula C23H21ClFN5O2 and a molecular weight of 453.91 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide
PubChem CID11590557
Molecular FormulaC23H21ClFN5O2
Molecular Weight453.91 g/mol
Exact Mass453.14
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide
SMILESO=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H21ClFN5O2/c24-19-14-17(4-6-20(19)25)29-23-18-13-16(5-7-21(18)26-15-27-23)28-22(31)3-1-2-8-30-9-11-32-12-10-30/h4-7,13-15H,2,8-12H2,(H,28,31)(H,26,27,29)
InChIKeyOETCDAITXCDXIB-UHFFFAOYSA-N
XLogP3.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-((4,5-dichloro-2-fluorophenyl)amino)quinazolin-6-yl)acrylamide
CID 10362209
AV-412 free base
CID 9806229
N-(4-(3-Chloro-4-fluorophenylamino)quinazolin-6-yl)acrylamide
CID 9974694
2-Chloro-N-(4-((4,5-dichloro-2-fluorophenyl)amino)quinazolin-6-yl)acetamide
CID 9952784
6-Amino-4-(3-chloro-4-fluoroanilino)quinazoline
CID 10880751
4-Anilinopyrido[3,4-d]pyrimidine 31
CID 5329092
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(morpholin-4-yl)but-2-ynamide
CID 5328961
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-morpholin-4-ylpropanamide
CID 10671481
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methyl-1-piperazinyl)-2-pentynamide
CID 11518389
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-morpholinyl)-2-pentynamide
CID 11568720
(E)-4-Dimethylamino-but-2-enoic acid [4-(4,5-dichloro-2-fluoro-phenylamino)-quinazolin-6-yl]-amide
CID 21080010
N-[3-[[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475754

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide (CID 11590557) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide is O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide?
The InChIKey is OETCDAITXCDXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O2/c24-19-14-17(4-6-20(19)25)29-23-18-13-16(5-7-21(18)26-15-27-23)28-22(31)3-1-2-8-30-9-11-32-12-10-30/h4-7,13-15H,2,8-12H2,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide has a molecular weight of 453.91 g/mol, XLogP of 3.83, 5 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)quinazolin-6-yl]-5-morpholin-4-ylpent-2-ynamide is sourced from PubChem (CID 11590557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).