4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H31F2N7OS — CID 166103061

IUPAC4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5C6CCC5CNC6)c4cc3F)ccc(F)c2s1
InChIInChI=1S/C29H31F2N7OS/c30-21-6-5-18(24-25(21)40-27(32)35-24)19-12-23-20(11-22(19)31)26(38-16-3-4-17(38)14-33-13-16)36-28(34-23)39-15-29-7-1-9-37(29)10-2-8-29/h5-6,11-12,16-17,33H,1-4,7-10,13-15H2,(H2,32,35)
InChIKeyZMRBXIOKJXJJBC-UHFFFAOYSA-N
MW563.68 g/mol
LogP4.71
Rot. Bonds5

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 166103061) has the molecular formula C29H31F2N7OS and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID166103061
Molecular FormulaC29H31F2N7OS
Molecular Weight563.68 g/mol
Exact Mass563.23
IUPAC Name4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5C6CCC5CNC6)c4cc3F)ccc(F)c2s1
InChIInChI=1S/C29H31F2N7OS/c30-21-6-5-18(24-25(21)40-27(32)35-24)19-12-23-20(11-22(19)31)26(38-16-3-4-17(38)14-33-13-16)36-28(34-23)39-15-29-7-1-9-37(29)10-2-8-29/h5-6,11-12,16-17,33H,1-4,7-10,13-15H2,(H2,32,35)
InChIKeyZMRBXIOKJXJJBC-UHFFFAOYSA-N
XLogP4.71
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

4-[6-chloro-4-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166103103
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(oxetan-3-yl)pyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 162743112
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 166533350
4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878668
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878479
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
7-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[[(3S,4R)-4-fluoropyrrolidin-3-yl]-methylamino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 164903947
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164878958
7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine
CID 166533581
4-[4-[[(3aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]amino]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904463
4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-6,8-difluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 177213361
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171594697

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 166103061) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5C6CCC5CNC6)c4cc3F)ccc(F)c2s1.
What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is ZMRBXIOKJXJJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7OS/c30-21-6-5-18(24-25(21)40-27(32)35-24)19-12-23-20(11-22(19)31)26(38-16-3-4-17(38)14-33-13-16)36-28(34-23)39-15-29-7-1-9-37(29)10-2-8-29/h5-6,11-12,16-17,33H,1-4,7-10,13-15H2,(H2,32,35).
What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 563.68 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166103061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).