tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate

C25H28Cl2N4O4 — CID 175082543

IUPACtert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCN(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(32)31-9-8-16(13-31)29-23-28-12-15-10-14(6-7-17(15)30-23)20-21(26)18(33-4)11-19(34-5)22(20)27/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,28,29,30)
InChIKeyJVOPVCYBSXZRSB-UHFFFAOYSA-N
MW519.43 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175082543) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175082543
Molecular FormulaC25H28Cl2N4O4
Molecular Weight519.43 g/mol
Exact Mass518.15
IUPAC Nametert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCN(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(32)31-9-8-16(13-31)29-23-28-12-15-10-14(6-7-17(15)30-23)20-21(26)18(33-4)11-19(34-5)22(20)27/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,28,29,30)
InChIKeyJVOPVCYBSXZRSB-UHFFFAOYSA-N
XLogP6.04
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.43
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(phosphanylamino)pyrrolidine-1-carboxylate
CID 118043486
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134321684
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
tert-butyl pyrrolidine-1-carboxylate;6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine;methanamine
CID 144836200
(2S,4S)-2-(azetidine-1-carbonyl)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 138731777
cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 118036129
tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 134321291
1-[(2R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-ethylpyrrolidin-1-yl]propan-1-one
CID 146532669
(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 138731772
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
1-[4-[[6-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 142295688
tert-butyl (2S,4R)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]methyl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 159447577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate (CID 175082543) is tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4CCN(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JVOPVCYBSXZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-25(2,3)35-24(32)31-9-8-16(13-31)29-23-28-12-15-10-14(6-7-17(15)30-23)20-21(26)18(33-4)11-19(34-5)22(20)27/h6-7,10-12,16H,8-9,13H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 519.43 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175082543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).