4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C21H18F4N6OS — CID 164903866

IUPAC4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1nc(N2CCNCC2)c2cc(C(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C21H18F4N6OS/c1-32-21-29-15-11(19(30-21)31-6-4-27-5-7-31)8-10(18(24)25)13(14(15)23)9-2-3-12(22)17-16(9)28-20(26)33-17/h2-3,8,18,27H,4-7H2,1H3,(H2,26,28)
InChIKeySIJAHXWRFNDJEA-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.12
Rot. Bonds4

About 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903866) has the molecular formula C21H18F4N6OS and a molecular weight of 478.48 g/mol. Its IUPAC name is 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID164903866
Molecular FormulaC21H18F4N6OS
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCOc1nc(N2CCNCC2)c2cc(C(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C21H18F4N6OS/c1-32-21-29-15-11(19(30-21)31-6-4-27-5-7-31)8-10(18(24)25)13(14(15)23)9-2-3-12(22)17-16(9)28-20(26)33-17/h2-3,8,18,27H,4-7H2,1H3,(H2,26,28)
InChIKeySIJAHXWRFNDJEA-UHFFFAOYSA-N
XLogP4.12
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
CID 164903933
4-[4-(1,4-diazepan-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166102930
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166103021
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-prop-1-en-2-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167162017
4-[6-chloro-4-(3,9-diazabicyclo[3.3.1]nonan-9-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878557
2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone
CID 164903906
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903804
7-fluoro-4-[8-fluoro-2-methoxy-4-[(2R)-2-methylpyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 168976396
4-[6-chloro-8-fluoro-2-methoxy-4-(pyrrolidin-3-ylamino)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164904117
4-[2-chloro-6-fluoro-3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-7-fluoro-1,3-benzothiazol-2-amine
CID 156753361
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904088
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-1,4-diazepan-5-one
CID 164878526

Frequently Asked Questions

What is the IUPAC name of 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164903866) is 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is COc1nc(N2CCNCC2)c2cc(C(F)F)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is SIJAHXWRFNDJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6OS/c1-32-21-29-15-11(19(30-21)31-6-4-27-5-7-31)8-10(18(24)25)13(14(15)23)9-2-3-12(22)17-16(9)28-20(26)33-17/h2-3,8,18,27H,4-7H2,1H3,(H2,26,28).
What are the key properties of 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 478.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).