4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

C24H27ClFN7OS — CID 166102933

IUPAC4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESC[C@@H](CN(C)C)Oc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C24H27ClFN7OS/c1-13(12-32(2)3)34-24-30-21-15(22(31-24)33-9-7-28-8-10-33)11-16(25)18(19(21)26)14-5-4-6-17-20(14)29-23(27)35-17/h4-6,11,13,28H,7-10,12H2,1-3H3,(H2,27,29)/t13-/m0/s1
InChIKeyPVPAUVZDOKRENZ-ZDUSSCGKSA-N
MW516.05 g/mol
LogP4.02
Rot. Bonds6

About 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 166102933) has the molecular formula C24H27ClFN7OS and a molecular weight of 516.05 g/mol. Its IUPAC name is 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID166102933
Molecular FormulaC24H27ClFN7OS
Molecular Weight516.05 g/mol
Exact Mass515.17
IUPAC Name4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESC[C@@H](CN(C)C)Oc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C24H27ClFN7OS/c1-13(12-32(2)3)34-24-30-21-15(22(31-24)33-9-7-28-8-10-33)11-16(25)18(19(21)26)14-5-4-6-17-20(14)29-23(27)35-17/h4-6,11,13,28H,7-10,12H2,1-3H3,(H2,27,29)/t13-/m0/s1
InChIKeyPVPAUVZDOKRENZ-ZDUSSCGKSA-N
XLogP4.02
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.05
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 166102933) is 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is C[C@@H](CN(C)C)Oc1nc(N2CCNCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is PVPAUVZDOKRENZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27ClFN7OS/c1-13(12-32(2)3)34-24-30-21-15(22(31-24)33-9-7-28-8-10-33)11-16(25)18(19(21)26)14-5-4-6-17-20(14)29-23(27)35-17/h4-6,11,13,28H,7-10,12H2,1-3H3,(H2,27,29)/t13-/m0/s1.
What are the key properties of 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 516.05 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166102933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).