tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate

C26H34N6O4S — CID 90140657

IUPACtert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C26H34N6O4S/c1-17-13-18(31-37(5,6)34)14-21-22(17)23(29-16-28-21)30-20-10-7-11-27-24(20)35-19-9-8-12-32(15-19)25(33)36-26(2,3)4/h7,10-11,13-14,16,19H,8-9,12,15H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyHRDYIRQVRIFQMN-LJQANCHMSA-N
MW526.66 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 90140657) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID90140657
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Nametert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C26H34N6O4S/c1-17-13-18(31-37(5,6)34)14-21-22(17)23(29-16-28-21)30-20-10-7-11-27-24(20)35-19-9-8-12-32(15-19)25(33)36-26(2,3)4/h7,10-11,13-14,16,19H,8-9,12,15H2,1-6H3,(H,28,29,30)/t19-/m1/s1
InChIKeyHRDYIRQVRIFQMN-LJQANCHMSA-N
XLogP5.21
TPSA118.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 90140657) is tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3cccnc3O[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is HRDYIRQVRIFQMN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-17-13-18(31-37(5,6)34)14-21-22(17)23(29-16-28-21)30-20-10-7-11-27-24(20)35-19-9-8-12-32(15-19)25(33)36-26(2,3)4/h7,10-11,13-14,16,19H,8-9,12,15H2,1-6H3,(H,28,29,30)/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 90140657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).