N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C23H22ClN5O2 — CID 152507678

IUPACN-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-2-21(30)26-18-9-6-15(7-10-18)22(31)29-11-3-4-19(14-29)27-23-25-13-16-5-8-17(24)12-20(16)28-23/h2,5-10,12-13,19H,1,3-4,11,14H2,(H,26,30)(H,25,27,28)/t19-/m1/s1
InChIKeyYEUXYLMZOGKIDT-LJQANCHMSA-N
MW435.92 g/mol
LogP4.12
Rot. Bonds5

About N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 152507678) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID152507678
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC NameN-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1
InChIInChI=1S/C23H22ClN5O2/c1-2-21(30)26-18-9-6-15(7-10-18)22(31)29-11-3-4-19(14-29)27-23-25-13-16-5-8-17(24)12-20(16)28-23/h2,5-10,12-13,19H,1,3-4,11,14H2,(H,26,30)(H,25,27,28)/t19-/m1/s1
InChIKeyYEUXYLMZOGKIDT-LJQANCHMSA-N
XLogP4.12
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 152507678) is N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(Cl)cc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is YEUXYLMZOGKIDT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c1-2-21(30)26-18-9-6-15(7-10-18)22(31)29-11-3-4-19(14-29)27-23-25-13-16-5-8-17(24)12-20(16)28-23/h2,5-10,12-13,19H,1,3-4,11,14H2,(H,26,30)(H,25,27,28)/t19-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 435.92 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(7-chloroquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 152507678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).