(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide

C22H23ClFN5O3 — CID 69194881

IUPAC(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H23ClFN5O3/c1-31-8-9-32-19-11-17-13(10-18(19)29-22(30)16-6-3-7-25-16)21(27-12-26-17)28-15-5-2-4-14(23)20(15)24/h2,4-5,10-12,16,25H,3,6-9H2,1H3,(H,29,30)(H,26,27,28)/t16-/m0/s1
InChIKeyYJWNRKGQSAAYQE-INIZCTEOSA-N
MW459.91 g/mol
LogP3.88
Rot. Bonds8

About (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 69194881) has the molecular formula C22H23ClFN5O3 and a molecular weight of 459.91 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID69194881
Molecular FormulaC22H23ClFN5O3
Molecular Weight459.91 g/mol
Exact Mass459.15
IUPAC Name(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C22H23ClFN5O3/c1-31-8-9-32-19-11-17-13(10-18(19)29-22(30)16-6-3-7-25-16)21(27-12-26-17)28-15-5-2-4-14(23)20(15)24/h2,4-5,10-12,16,25H,3,6-9H2,1H3,(H,29,30)(H,26,27,28)/t16-/m0/s1
InChIKeyYJWNRKGQSAAYQE-INIZCTEOSA-N
XLogP3.88
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093
(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 66614856
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
4-N-(4-bromo-3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)-6-N-[[(2S)-pyrrolidin-2-yl]methyl]quinazoline-4,6-diamine
CID 142692092
N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-(1-methylpyrrolidin-2-yl)prop-2-enamide
CID 78160628
4-N-(3-chloro-2-fluorophenyl)-7-[2-(difluoromethoxy)ethoxy]-6-N-methoxyquinazoline-4,6-diamine
CID 145347225
N-[7-methoxy-4-[(2-oxo-1,3-dihydroindol-5-yl)amino]quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 140610773
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
(E)-4-bromo-N-[4-(3-chloro-2-fluoroanilino)-7-[2-(difluoromethoxy)ethoxy]quinazolin-6-yl]but-2-enamide
CID 130205671
(2R)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methylpyrrolidine-2-carboxamide
CID 87839175
(2R)-N-(3-chloro-2-fluorophenyl)piperidine-2-carboxamide
CID 28969312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 69194881) is (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide is COCCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1NC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is YJWNRKGQSAAYQE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClFN5O3/c1-31-8-9-32-19-11-17-13(10-18(19)29-22(30)16-6-3-7-25-16)21(27-12-26-17)28-15-5-2-4-14(23)20(15)24/h2,4-5,10-12,16,25H,3,6-9H2,1H3,(H,29,30)(H,26,27,28)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 69194881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).