(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

C29H35Cl2FN6O4 — CID 68510758

IUPAC(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)[C@@H]4CCCN4C(C)=O)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC.Cl
InChIInChI=1S/C29H34ClFN6O4.ClH/c1-17(38)37-11-5-6-24(37)28(39)35(2)19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-18(30)14-21(22)31;/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34);1H/t24-;/m0./s1
InChIKeyMHDLTNOFOVRMKY-JIDHJSLPSA-N
MW621.54 g/mol
LogP5.04
Rot. Bonds7

About (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride

(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride (PubChem CID 68510758) has the molecular formula C29H35Cl2FN6O4 and a molecular weight of 621.54 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
PubChem CID68510758
Molecular FormulaC29H35Cl2FN6O4
Molecular Weight621.54 g/mol
Exact Mass620.21
IUPAC Name(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc2nc(N3CCC(N(C)C(=O)[C@@H]4CCCN4C(C)=O)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC.Cl
InChIInChI=1S/C29H34ClFN6O4.ClH/c1-17(38)37-11-5-6-24(37)28(39)35(2)19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-18(30)14-21(22)31;/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34);1H/t24-;/m0./s1
InChIKeyMHDLTNOFOVRMKY-JIDHJSLPSA-N
XLogP5.04
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2R)-N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 16725056
tert-butyl N-[[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]methyl]carbamate
CID 91391095
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
1-(5-chloro-2-methoxybenzoyl)-N-methyl-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 55625468
6,7-dimethoxy-N-(2-methylphenyl)-2-pyrrolidin-1-ylquinazolin-4-amine;hydrochloride
CID 162676134
2-(4-acetylpiperazin-1-yl)-1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone
CID 11215409
1-[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]ethanone
CID 71738547
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
N-(6,7-dimethoxy-2-piperazin-1-ylquinazolin-4-yl)acetamide
CID 616327
(2R)-N-[2-[4-[(E)-but-2-enyl]piperazin-1-yl]-6,7-dimethoxyquinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 88722752
(2R)-N-[6,7-dimethoxy-2-(4-propanoylpiperazin-1-yl)quinazolin-4-yl]-1-(2-methyl-4-oxopentanethioyl)pyrrolidine-2-carboxamide
CID 57109452
ethyl N-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-N-methylcarbamate
CID 3049505

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (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) is (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is COc1cc2nc(N3CCC(N(C)C(=O)[C@@H]4CCCN4C(C)=O)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1OC.Cl.
What is the InChIKey of (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is MHDLTNOFOVRMKY-JIDHJSLPSA-N. The full InChI is InChI=1S/C29H34ClFN6O4.ClH/c1-17(38)37-11-5-6-24(37)28(39)35(2)19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-18(30)14-21(22)31;/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34);1H/t24-;/m0./s1.
What are the key properties of (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 621.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 68510758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).