tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate

C20H27N5O4 — CID 121408953

IUPACtert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1ncnc2cc(OC)c(NC(=O)C3CCCN3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)25-8-6-7-15(25)18(26)24-14-9-12-13(10-16(14)28-5)22-11-23-17(12)21-4/h9-11,15H,6-8H2,1-5H3,(H,24,26)(H,21,22,23)
InChIKeyWVAXOWFYEBTOEW-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 121408953) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID121408953
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nametert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNc1ncnc2cc(OC)c(NC(=O)C3CCCN3C(=O)OC(C)(C)C)cc12
InChIInChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)25-8-6-7-15(25)18(26)24-14-9-12-13(10-16(14)28-5)22-11-23-17(12)21-4/h9-11,15H,6-8H2,1-5H3,(H,24,26)(H,21,22,23)
InChIKeyWVAXOWFYEBTOEW-UHFFFAOYSA-N
XLogP3.02
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[[1-[2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 66609219
[1-[[1-[2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 154013899
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609291
tert-butyl N-[1-[2,2-dimethylpropyl-[2-[[7-methoxy-4-(pyridin-2-ylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carbonyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 66609220
(2S)-N-(4-amino-7-methoxyquinazolin-6-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 56924855
tert-butyl (2S)-2-[(4-methoxy-3-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 75467196
(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66614728
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(2,3,4-trifluoroanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66608750
(2S)-N-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 24883288
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[7-methoxy-4-(naphthalen-2-ylamino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 121408953) is tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate is CNc1ncnc2cc(OC)c(NC(=O)C3CCCN3C(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WVAXOWFYEBTOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-20(2,3)29-19(27)25-8-6-7-15(25)18(26)24-14-9-12-13(10-16(14)28-5)22-11-23-17(12)21-4/h9-11,15H,6-8H2,1-5H3,(H,24,26)(H,21,22,23).
What are the key properties of tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 121408953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).