(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide

C26H29ClF2N6O2 — CID 16725056

IUPAC(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C26H29ClF2N6O2/c1-34(25(36)21-4-3-9-30-21)16-7-10-35(11-8-16)26-32-22-14-23(37-2)19(29)13-17(22)24(33-26)31-20-6-5-15(27)12-18(20)28/h5-6,12-14,16,21,30H,3-4,7-11H2,1-2H3,(H,31,32,33)/t21-/m1/s1
InChIKeyHWDOLLULCQSKTQ-OAQYLSRUSA-N
MW531.01 g/mol
LogP4.49
Rot. Bonds6

About (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide

(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 16725056) has the molecular formula C26H29ClF2N6O2 and a molecular weight of 531.01 g/mol. Its IUPAC name is (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID16725056
Molecular FormulaC26H29ClF2N6O2
Molecular Weight531.01 g/mol
Exact Mass530.20
IUPAC Name(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
InChIInChI=1S/C26H29ClF2N6O2/c1-34(25(36)21-4-3-9-30-21)16-7-10-35(11-8-16)26-32-22-14-23(37-2)19(29)13-17(22)24(33-26)31-20-6-5-15(27)12-18(20)28/h5-6,12-14,16,21,30H,3-4,7-11H2,1-2H3,(H,31,32,33)/t21-/m1/s1
InChIKeyHWDOLLULCQSKTQ-OAQYLSRUSA-N
XLogP4.49
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 68510758
tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
CID 91391095
N-[1-[4-(4-chloro-2-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-propylpiperidine-2-carboxamide
CID 24781326
2-(4-aminopiperidin-1-yl)-4-(4-chloro-2-fluoroanilino)quinazoline-7-carbonitrile
CID 143548214
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327
6,7-dimethoxy-N-(2-methylphenyl)-2-pyrrolidin-1-ylquinazolin-4-amine;hydrochloride
CID 162676134
N-(2,4-dimethoxyphenyl)-2-piperazin-1-ylquinazolin-4-amine
CID 1290462
ethyl N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-methylcarbamate
CID 3049505
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
(2S)-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 66608822
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide (CID 16725056) is (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide is COc1cc2nc(N3CCC(N(C)C(=O)[C@H]4CCCN4)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F.
What is the InChIKey of (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HWDOLLULCQSKTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29ClF2N6O2/c1-34(25(36)21-4-3-9-30-21)16-7-10-35(11-8-16)26-32-22-14-23(37-2)19(29)13-17(22)24(33-26)31-20-6-5-15(27)12-18(20)28/h5-6,12-14,16,21,30H,3-4,7-11H2,1-2H3,(H,31,32,33)/t21-/m1/s1.
What are the key properties of (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide?
(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 531.01 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16725056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).