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

C29H30F3N7OS — CID 171594697

IUPAC4-[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
SMILESNc1nc2c(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C29H30F3N7OS/c30-15-10-29(8-1-9-39(29)11-15)14-40-28-36-23-20(26(37-28)38-12-16-2-3-17(13-38)34-16)5-4-18(22(23)32)19-6-7-21(31)25-24(19)35-27(33)41-25/h4-7,15-17,34H,1-3,8-14H2,(H2,33,35)
InChIKeyRQHSRGDWIVPKIA-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.66
Rot. Bonds5

About 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

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 (PubChem CID 171594697) has the molecular formula C29H30F3N7OS and a molecular weight of 581.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID171594697
Molecular FormulaC29H30F3N7OS
Molecular Weight581.67 g/mol
Exact Mass581.22
IUPAC Name4-[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
SMILESNc1nc2c(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C29H30F3N7OS/c30-15-10-29(8-1-9-39(29)11-15)14-40-28-36-23-20(26(37-28)38-12-16-2-3-17(13-38)34-16)5-4-18(22(23)32)19-6-7-21(31)25-24(19)35-27(33)41-25/h4-7,15-17,34H,1-3,8-14H2,(H2,33,35)
InChIKeyRQHSRGDWIVPKIA-UHFFFAOYSA-N
XLogP4.66
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904630
4-[4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 174158161
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(2-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161911
4-[8-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-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 171594708
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methylpyrido[3,2-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 162743171
4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 171061702
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]-5,6-difluoronaphthalen-2-amine
CID 171594680
4-[2-cyclobutyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166533737
4-[2-cyclopropyl-8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-4-fluoro-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 166533958
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-5,7-difluoro-1,3-benzothiazol-2-amine
CID 164904452
7-bromo-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazoline
CID 162766210
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimido[4,5-d]pyrimidin-5-one
CID 166533811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(F)C6)nc4c3F)ccc(F)c2s1.
What is the InChIKey of 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?
The InChIKey is RQHSRGDWIVPKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7OS/c30-15-10-29(8-1-9-39(29)11-15)14-40-28-36-23-20(26(37-28)38-12-16-2-3-17(13-38)34-16)5-4-18(22(23)32)19-6-7-21(31)25-24(19)35-27(33)41-25/h4-7,15-17,34H,1-3,8-14H2,(H2,33,35).
What are the key properties of 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?
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 has a molecular weight of 581.67 g/mol, XLogP of 4.66, 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-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 is sourced from PubChem (CID 171594697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).