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

C25H27F2N7OS — CID 175526922

IUPAC4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1COc1nc(N2CCNCC2)c2cc(F)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C25H27F2N7OS/c1-33-9-3-4-14(33)13-35-25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-5-2-6-18-21(15)30-24(28)36-18/h2,5-6,12,14,29H,3-4,7-11,13H2,1H3,(H2,28,30)
InChIKeyZVBBHWCKSQLQBQ-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.65
Rot. Bonds5

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

4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 175526922) has the molecular formula C25H27F2N7OS and a molecular weight of 511.60 g/mol. Its IUPAC name is 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID175526922
Molecular FormulaC25H27F2N7OS
Molecular Weight511.60 g/mol
Exact Mass511.20
IUPAC Name4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCCC1COc1nc(N2CCNCC2)c2cc(F)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C25H27F2N7OS/c1-33-9-3-4-14(33)13-35-25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-5-2-6-18-21(15)30-24(28)36-18/h2,5-6,12,14,29H,3-4,7-11,13H2,1H3,(H2,28,30)
InChIKeyZVBBHWCKSQLQBQ-UHFFFAOYSA-N
XLogP3.65
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1,4-diazepan-5-one
CID 175526915
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-(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-[6-chloro-4-(3,4-difluoroazepan-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164879011
4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878394
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-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 171061741
6-chloro-8-fluoro-7-(3-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-ylquinazoline
CID 174215282
4-[6-chloro-4-(6,6-difluoro-1,4-diazepan-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164878487
4-[4-(1,4-diazepan-1-yl)-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 164878662
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

Frequently Asked Questions

What is the IUPAC name of 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 175526922) is 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is CN1CCCC1COc1nc(N2CCNCC2)c2cc(F)c(-c3cccc4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is ZVBBHWCKSQLQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7OS/c1-33-9-3-4-14(33)13-35-25-31-22-16(23(32-25)34-10-7-29-8-11-34)12-17(26)19(20(22)27)15-5-2-6-18-21(15)30-24(28)36-18/h2,5-6,12,14,29H,3-4,7-11,13H2,1H3,(H2,28,30).
What are the key properties of 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine?
4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 511.60 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175526922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).