(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol

C21H24FN5O3S — CID 118145786

IUPAC(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CNC[C@@H]3O)c12
InChIInChI=1S/C21H24FN5O3S/c1-12-6-14(27-31(2,3)29)8-16-20(12)21(25-11-24-16)26-15-5-4-13(22)7-18(15)30-19-10-23-9-17(19)28/h4-8,11,17,19,23,28H,9-10H2,1-3H3,(H,24,25,26)/t17-,19-/m0/s1
InChIKeyZEFROOLZJIOOGE-HKUYNNGSSA-N
MW445.52 g/mol
LogP2.89
Rot. Bonds5

About (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol

(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol (PubChem CID 118145786) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
PubChem CID118145786
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol
SMILESCc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CNC[C@@H]3O)c12
InChIInChI=1S/C21H24FN5O3S/c1-12-6-14(27-31(2,3)29)8-16-20(12)21(25-11-24-16)26-15-5-4-13(22)7-18(15)30-19-10-23-9-17(19)28/h4-8,11,17,19,23,28H,9-10H2,1-3H3,(H,24,25,26)/t17-,19-/m0/s1
InChIKeyZEFROOLZJIOOGE-HKUYNNGSSA-N
XLogP2.89
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol (CID 118145786) is (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol is Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3O[C@H]3CNC[C@@H]3O)c12.
What is the InChIKey of (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol?
The InChIKey is ZEFROOLZJIOOGE-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-12-6-14(27-31(2,3)29)8-16-20(12)21(25-11-24-16)26-15-5-4-13(22)7-18(15)30-19-10-23-9-17(19)28/h4-8,11,17,19,23,28H,9-10H2,1-3H3,(H,24,25,26)/t17-,19-/m0/s1.
What are the key properties of (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol?
(3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol has a molecular weight of 445.52 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]pyrrolidin-3-ol is sourced from PubChem (CID 118145786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).