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

C23H23ClFN5O — CID 11532242

IUPACN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide
SMILESCCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H23ClFN5O/c1-3-30(4-2)12-6-5-7-22(31)28-16-9-11-21-18(13-16)23(27-15-26-21)29-17-8-10-20(25)19(24)14-17/h8-11,13-15H,3-4,6,12H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyPKKRQPPSMXAKFM-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.84
Rot. Bonds7

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

N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide (PubChem CID 11532242) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide
PubChem CID11532242
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide
SMILESCCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C23H23ClFN5O/c1-3-30(4-2)12-6-5-7-22(31)28-16-9-11-21-18(13-16)23(27-15-26-21)29-17-8-10-20(25)19(24)14-17/h8-11,13-15H,3-4,6,12H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyPKKRQPPSMXAKFM-UHFFFAOYSA-N
XLogP4.84
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide (CID 11532242) is N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide is CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide?
The InChIKey is PKKRQPPSMXAKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O/c1-3-30(4-2)12-6-5-7-22(31)28-16-9-11-21-18(13-16)23(27-15-26-21)29-17-8-10-20(25)19(24)14-17/h8-11,13-15H,3-4,6,12H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide?
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide has a molecular weight of 439.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-5-(diethylamino)pent-2-ynamide is sourced from PubChem (CID 11532242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).