N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C23H23N5O2 — CID 148651385

IUPACN-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-21(29)25-18-7-5-16(6-8-18)22(30)28-11-10-19(14-28)26-23-24-13-17-12-15(2)4-9-20(17)27-23/h3-9,12-13,19H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t19-/m1/s1
InChIKeyNLZHDSMHJXZJTG-LJQANCHMSA-N
MW401.47 g/mol
LogP3.39
Rot. Bonds5

About N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 148651385) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID148651385
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-21(29)25-18-7-5-16(6-8-18)22(30)28-11-10-19(14-28)26-23-24-13-17-12-15(2)4-9-20(17)27-23/h3-9,12-13,19H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t19-/m1/s1
InChIKeyNLZHDSMHJXZJTG-LJQANCHMSA-N
XLogP3.39
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.39
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-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 148651385) is N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is NLZHDSMHJXZJTG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-21(29)25-18-7-5-16(6-8-18)22(30)28-11-10-19(14-28)26-23-24-13-17-12-15(2)4-9-20(17)27-23/h3-9,12-13,19H,1,10-11,14H2,2H3,(H,25,29)(H,24,26,27)/t19-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.39, 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-[(6-methylquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 148651385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).