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

C27H31ClFN7OS — CID 166103063

IUPAC4-[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
SMILESCN1CCC[C@H]1COc1nc(N2CCCNCCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C27H31ClFN7OS/c1-35-11-3-6-16(35)15-37-27-33-24-18(25(34-27)36-12-4-9-31-10-5-13-36)14-19(28)21(22(24)29)17-7-2-8-20-23(17)32-26(30)38-20/h2,7-8,14,16,31H,3-6,9-13,15H2,1H3,(H2,30,32)/t16-/m0/s1
InChIKeyPPSHKIIFXLXRGD-INIZCTEOSA-N
MW556.11 g/mol
LogP4.94
Rot. Bonds5

About 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

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 (PubChem CID 166103063) has the molecular formula C27H31ClFN7OS and a molecular weight of 556.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166103063
Molecular FormulaC27H31ClFN7OS
Molecular Weight556.11 g/mol
Exact Mass555.20
IUPAC Name4-[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
SMILESCN1CCC[C@H]1COc1nc(N2CCCNCCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C27H31ClFN7OS/c1-35-11-3-6-16(35)15-37-27-33-24-18(25(34-27)36-12-4-9-31-10-5-13-36)14-19(28)21(22(24)29)17-7-2-8-20-23(17)32-26(30)38-20/h2,7-8,14,16,31H,3-6,9-13,15H2,1H3,(H2,30,32)/t16-/m0/s1
InChIKeyPPSHKIIFXLXRGD-INIZCTEOSA-N
XLogP4.94
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.11
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[6,8-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-piperazin-1-ylquinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 175526922
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-(3,9-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
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
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-(azepan-1-yl)-6-chloro-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 171102292
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
6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-fluoro-2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazoline
CID 165123914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC[C@H]1COc1nc(N2CCCNCCC2)c2cc(Cl)c(-c3cccc4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 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?
The InChIKey is PPSHKIIFXLXRGD-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31ClFN7OS/c1-35-11-3-6-16(35)15-37-27-33-24-18(25(34-27)36-12-4-9-31-10-5-13-36)14-19(28)21(22(24)29)17-7-2-8-20-23(17)32-26(30)38-20/h2,7-8,14,16,31H,3-6,9-13,15H2,1H3,(H2,30,32)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.11 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166103063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).