N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide

C22H16ClN5O — CID 162665425

IUPACN-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4ccc(Cl)nc4)cc23)c1
InChIInChI=1S/C22H16ClN5O/c1-2-21(29)27-16-4-3-5-17(11-16)28-22-18-10-14(6-8-19(18)25-13-26-22)15-7-9-20(23)24-12-15/h2-13H,1H2,(H,27,29)(H,25,26,28)
InChIKeySJQKXXSARPNKNS-UHFFFAOYSA-N
MW401.86 g/mol
LogP5.21
Rot. Bonds5

About N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 162665425) has the molecular formula C22H16ClN5O and a molecular weight of 401.86 g/mol. Its IUPAC name is N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID162665425
Molecular FormulaC22H16ClN5O
Molecular Weight401.86 g/mol
Exact Mass401.10
IUPAC NameN-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4ccc(Cl)nc4)cc23)c1
InChIInChI=1S/C22H16ClN5O/c1-2-21(29)27-16-4-3-5-17(11-16)28-22-18-10-14(6-8-19(18)25-13-26-22)15-7-9-20(23)24-12-15/h2-13H,1H2,(H,27,29)(H,25,26,28)
InChIKeySJQKXXSARPNKNS-UHFFFAOYSA-N
XLogP5.21
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide (CID 162665425) is N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4ccc(Cl)nc4)cc23)c1.
What is the InChIKey of N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is SJQKXXSARPNKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O/c1-2-21(29)27-16-4-3-5-17(11-16)28-22-18-10-14(6-8-19(18)25-13-26-22)15-7-9-20(23)24-12-15/h2-13H,1H2,(H,27,29)(H,25,26,28).
What are the key properties of N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 401.86 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 162665425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).