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

C34H46N8O6 — CID 66609220

IUPACtert-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
SMILESCOc1cc2ncnc(Nc3ccccn3)c2cc1NC(=O)C1CCCN1C(=O)N(CC(C)(C)C)C(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-21(40(8)32(46)48-34(5,6)7)30(44)42(19-33(2,3)4)31(45)41-16-12-13-25(41)29(43)38-24-17-22-23(18-26(24)47-9)36-20-37-28(22)39-27-14-10-11-15-35-27/h10-11,14-15,17-18,20-21,25H,12-13,16,19H2,1-9H3,(H,38,43)(H,35,36,37,39)
InChIKeyDITFQCJWVAOIFN-UHFFFAOYSA-N
MW662.79 g/mol
LogP5.43
Rot. Bonds8

About 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

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 (PubChem CID 66609220) has the molecular formula C34H46N8O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID66609220
Molecular FormulaC34H46N8O6
Molecular Weight662.79 g/mol
Exact Mass662.35
IUPAC Nametert-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
SMILESCOc1cc2ncnc(Nc3ccccn3)c2cc1NC(=O)C1CCCN1C(=O)N(CC(C)(C)C)C(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H46N8O6/c1-21(40(8)32(46)48-34(5,6)7)30(44)42(19-33(2,3)4)31(45)41-16-12-13-25(41)29(43)38-24-17-22-23(18-26(24)47-9)36-20-37-28(22)39-27-14-10-11-15-35-27/h10-11,14-15,17-18,20-21,25H,12-13,16,19H2,1-9H3,(H,38,43)(H,35,36,37,39)
InChIKeyDITFQCJWVAOIFN-UHFFFAOYSA-N
XLogP5.43
TPSA159.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
tert-butyl 2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121408953
N-[4-[(2-chloro-3-pyridinyl)amino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 140610807
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610829
[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
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[7-methoxy-4-(naphthalen-2-ylamino)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609074
N-[4-(2,3-difluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610796
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608964
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
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
N-[4-(4-bromo-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 140610770
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 66609083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2ncnc(Nc3ccccn3)c2cc1NC(=O)C1CCCN1C(=O)N(CC(C)(C)C)C(=O)C(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DITFQCJWVAOIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O6/c1-21(40(8)32(46)48-34(5,6)7)30(44)42(19-33(2,3)4)31(45)41-16-12-13-25(41)29(43)38-24-17-22-23(18-26(24)47-9)36-20-37-28(22)39-27-14-10-11-15-35-27/h10-11,14-15,17-18,20-21,25H,12-13,16,19H2,1-9H3,(H,38,43)(H,35,36,37,39).
What are the key properties of 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?
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 has a molecular weight of 662.79 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66609220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).