4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

C24H24ClFN8S — CID 166103022

IUPAC4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3c(Cl)cc4c(N5CCNCC5)nc(N5C[C@@H]6NCC[C@@H]65)nc4c3F)cccc2s1
InChIInChI=1S/C24H24ClFN8S/c25-14-10-13-21(19(26)18(14)12-2-1-3-17-20(12)30-23(27)35-17)31-24(34-11-15-16(34)4-5-29-15)32-22(13)33-8-6-28-7-9-33/h1-3,10,15-16,28-29H,4-9,11H2,(H2,27,30)/t15-,16-/m0/s1
InChIKeyTWVDNNWVRWJCHS-HOTGVXAUSA-N
MW511.03 g/mol
LogP3.24
Rot. Bonds3

About 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine

4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 166103022) has the molecular formula C24H24ClFN8S and a molecular weight of 511.03 g/mol. Its IUPAC name is 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID166103022
Molecular FormulaC24H24ClFN8S
Molecular Weight511.03 g/mol
Exact Mass510.15
IUPAC Name4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3c(Cl)cc4c(N5CCNCC5)nc(N5C[C@@H]6NCC[C@@H]65)nc4c3F)cccc2s1
InChIInChI=1S/C24H24ClFN8S/c25-14-10-13-21(19(26)18(14)12-2-1-3-17-20(12)30-23(27)35-17)31-24(34-11-15-16(34)4-5-29-15)32-22(13)33-8-6-28-7-9-33/h1-3,10,15-16,28-29H,4-9,11H2,(H2,27,30)/t15-,16-/m0/s1
InChIKeyTWVDNNWVRWJCHS-HOTGVXAUSA-N
XLogP3.24
TPSA95.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

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-[6-chloro-8-fluoro-2-[3-(3-methyl-5-oxa-2,7-diazabicyclo[4.2.1]nonan-7-yl)azetidin-1-yl]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103045
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
4-[6-chloro-8-fluoro-2-[2-(1-methylpiperidin-2-yl)ethoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103004
4-[6-chloro-4-(1,5-diazocan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 166103063
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
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;3-methoxy-1-methylpyrrolidine
CID 164878901
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-1,3-benzothiazol-2-amine;1-methylpyrrolidine
CID 164879091
2-[(2S)-4-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175527254
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878899
4-[4-amino-6-chloro-8-fluoro-2-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 176638952
6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
CID 170094617

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 166103022) is 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(Cl)cc4c(N5CCNCC5)nc(N5C[C@@H]6NCC[C@@H]65)nc4c3F)cccc2s1.
What is the InChIKey of 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is TWVDNNWVRWJCHS-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H24ClFN8S/c25-14-10-13-21(19(26)18(14)12-2-1-3-17-20(12)30-23(27)35-17)31-24(34-11-15-16(34)4-5-29-15)32-22(13)33-8-6-28-7-9-33/h1-3,10,15-16,28-29H,4-9,11H2,(H2,27,30)/t15-,16-/m0/s1.
What are the key properties of 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 511.03 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-8-fluoro-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166103022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).