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

C22H21N5O2 — CID 151443945

IUPACN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C22H21N5O2/c1-2-20(28)24-17-9-7-15(8-10-17)21(29)27-12-11-18(14-27)25-22-23-13-16-5-3-4-6-19(16)26-22/h2-10,13,18H,1,11-12,14H2,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyPFCFIGDMUIPBGY-GOSISDBHSA-N
MW387.44 g/mol
LogP3.08
Rot. Bonds5

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

N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 151443945) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID151443945
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC NameN-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1
InChIInChI=1S/C22H21N5O2/c1-2-20(28)24-17-9-7-15(8-10-17)21(29)27-12-11-18(14-27)25-22-23-13-16-5-3-4-6-19(16)26-22/h2-10,13,18H,1,11-12,14H2,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyPFCFIGDMUIPBGY-GOSISDBHSA-N
XLogP3.08
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.08
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-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 151443945) is N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is PFCFIGDMUIPBGY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-20(28)24-17-9-7-15(8-10-17)21(29)27-12-11-18(14-27)25-22-23-13-16-5-3-4-6-19(16)26-22/h2-10,13,18H,1,11-12,14H2,(H,24,28)(H,23,25,26)/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 387.44 g/mol, XLogP of 3.08, 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-(quinazolin-2-ylamino)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 151443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).