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

C22H20ClN5O2 — CID 150772280

IUPACN-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-20(29)25-17-6-3-14(4-7-17)21(30)28-10-9-18(13-28)26-22-24-12-15-11-16(23)5-8-19(15)27-22/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,24,26,27)/t18-/m1/s1
InChIKeyKACPNCDTDQJOPU-GOSISDBHSA-N
MW421.89 g/mol
LogP3.73
Rot. Bonds5

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

N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 150772280) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID150772280
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC NameN-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIInChI=1S/C22H20ClN5O2/c1-2-20(29)25-17-6-3-14(4-7-17)21(30)28-10-9-18(13-28)26-22-24-12-15-11-16(23)5-8-19(15)27-22/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,24,26,27)/t18-/m1/s1
InChIKeyKACPNCDTDQJOPU-GOSISDBHSA-N
XLogP3.73
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.73
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-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 150772280) is N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is KACPNCDTDQJOPU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-2-20(29)25-17-6-3-14(4-7-17)21(30)28-10-9-18(13-28)26-22-24-12-15-11-16(23)5-8-19(15)27-22/h2-8,11-12,18H,1,9-10,13H2,(H,25,29)(H,24,26,27)/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(6-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 421.89 g/mol, XLogP of 3.73, 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-chloroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 150772280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).