tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate

C27H33Cl2N5O6S — CID 134321684

IUPACtert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](CNS(C)(=O)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H33Cl2N5O6S/c1-27(2,3)40-26(35)34-14-17(10-18(34)13-31-41(6,36)37)32-25-30-12-16-9-15(7-8-19(16)33-25)22-23(28)20(38-4)11-21(39-5)24(22)29/h7-9,11-12,17-18,31H,10,13-14H2,1-6H3,(H,30,32,33)/t17-,18-/m0/s1
InChIKeyTUJYYCQCMTWTTD-ROUUACIJSA-N
MW626.56 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate (PubChem CID 134321684) has the molecular formula C27H33Cl2N5O6S and a molecular weight of 626.56 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
PubChem CID134321684
Molecular FormulaC27H33Cl2N5O6S
Molecular Weight626.56 g/mol
Exact Mass625.15
IUPAC Nametert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](CNS(C)(=O)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
InChIInChI=1S/C27H33Cl2N5O6S/c1-27(2,3)40-26(35)34-14-17(10-18(34)13-31-41(6,36)37)32-25-30-12-16-9-15(7-8-19(16)33-25)22-23(28)20(38-4)11-21(39-5)24(22)29/h7-9,11-12,17-18,31H,10,13-14H2,1-6H3,(H,30,32,33)/t17-,18-/m0/s1
InChIKeyTUJYYCQCMTWTTD-ROUUACIJSA-N
XLogP4.96
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate (CID 134321684) is tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](CNS(C)(=O)=O)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.
What is the InChIKey of tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate?
The InChIKey is TUJYYCQCMTWTTD-ROUUACIJSA-N. The full InChI is InChI=1S/C27H33Cl2N5O6S/c1-27(2,3)40-26(35)34-14-17(10-18(34)13-31-41(6,36)37)32-25-30-12-16-9-15(7-8-19(16)33-25)22-23(28)20(38-4)11-21(39-5)24(22)29/h7-9,11-12,17-18,31H,10,13-14H2,1-6H3,(H,30,32,33)/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate has a molecular weight of 626.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134321684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).