4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine

C23H22F2N6S — CID 164903933

IUPAC4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nc(N2CCNCC2)c2cc(C3CC3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H22F2N6S/c1-11-28-19-15(22(29-11)31-8-6-27-7-9-31)10-14(12-2-3-12)17(18(19)25)13-4-5-16(24)21-20(13)30-23(26)32-21/h4-5,10,12,27H,2-3,6-9H2,1H3,(H2,26,30)
InChIKeyPATYOQSLPAKVAW-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.36
Rot. Bonds3

About 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine

4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903933) has the molecular formula C23H22F2N6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID164903933
Molecular FormulaC23H22F2N6S
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine
SMILESCc1nc(N2CCNCC2)c2cc(C3CC3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C23H22F2N6S/c1-11-28-19-15(22(29-11)31-8-6-27-7-9-31)10-14(12-2-3-12)17(18(19)25)13-4-5-16(24)21-20(13)30-23(26)32-21/h4-5,10,12,27H,2-3,6-9H2,1H3,(H2,26,30)
InChIKeyPATYOQSLPAKVAW-UHFFFAOYSA-N
XLogP4.36
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(difluoromethyl)-8-fluoro-2-methoxy-4-piperazin-1-ylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164903866
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
3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methylquinazolin-6-yl]propanenitrile
CID 164878772
4-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-methylquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161745
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-[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-[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
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-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-2,2-dimethylpropoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161921
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166075987
4-[6-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061707
4-[2-[(2S)-1-(azetidin-1-yl)propan-2-yl]oxy-6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161533

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine (CID 164903933) is 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine is Cc1nc(N2CCNCC2)c2cc(C3CC3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is PATYOQSLPAKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6S/c1-11-28-19-15(22(29-11)31-8-6-27-7-9-31)10-14(12-2-3-12)17(18(19)25)13-4-5-16(24)21-20(13)30-23(26)32-21/h4-5,10,12,27H,2-3,6-9H2,1H3,(H2,26,30).
What are the key properties of 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine?
4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 452.53 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclopropyl-8-fluoro-2-methyl-4-piperazin-1-ylquinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).