N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

C23H23N5O2 — CID 150337889

IUPACN-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-21(29)25-18-10-8-16(9-11-18)22(30)28-13-15(2)20(14-28)27-23-24-12-17-6-4-5-7-19(17)26-23/h3-12,15,20H,1,13-14H2,2H3,(H,25,29)(H,24,26,27)/t15-,20-/m0/s1
InChIKeyGRBMJJYBCNETMC-YWZLYKJASA-N
MW401.47 g/mol
LogP3.33
Rot. Bonds5

About N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 150337889) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID150337889
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-21(29)25-18-10-8-16(9-11-18)22(30)28-13-15(2)20(14-28)27-23-24-12-17-6-4-5-7-19(17)26-23/h3-12,15,20H,1,13-14H2,2H3,(H,25,29)(H,24,26,27)/t15-,20-/m0/s1
InChIKeyGRBMJJYBCNETMC-YWZLYKJASA-N
XLogP3.33
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 ≤ 53.33
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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Related Compounds

N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[2-fluoro-6-methyl-4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 150080961
N-[4-[(3S)-3-(isoquinolin-3-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 158078331
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
N-[4-(2-methyl-7-phenyl-1,4-oxazepane-4-carbonyl)phenyl]prop-2-enamide
CID 166408583
N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332
N-[4-[(3R)-3-[(6-fluoroquinazolin-2-yl)amino]pyrrolidine-1-carbonyl]-2-methylphenyl]prop-2-enamide
CID 150887829
N-[4-[(3S)-3-[(6-fluoroquinazolin-2-yl)methyl]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 162185028
N-[3-methoxy-4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 160604116
N-[4-[3-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166409129

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 150337889) is N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2C[C@H](Nc3ncc4ccccc4n3)[C@@H](C)C2)cc1.
What is the InChIKey of N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is GRBMJJYBCNETMC-YWZLYKJASA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-21(29)25-18-10-8-16(9-11-18)22(30)28-13-15(2)20(14-28)27-23-24-12-17-6-4-5-7-19(17)26-23/h3-12,15,20H,1,13-14H2,2H3,(H,25,29)(H,24,26,27)/t15-,20-/m0/s1.
What are the key properties of N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 401.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,4R)-3-methyl-4-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 150337889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).