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

C30H31ClF3N7OS — CID 166103103

IUPAC4-[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
SMILESNc1nc2c(-c3c(Cl)cc4c(N5C6CCNCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C30H31ClF3N7OS/c31-20-10-19-24(23(34)22(20)18-4-5-21(33)26-25(18)37-28(35)43-26)38-29(42-14-30-7-1-9-40(30)13-15(32)11-30)39-27(19)41-16-2-3-17(41)12-36-8-6-16/h4-5,10,15-17,36H,1-3,6-9,11-14H2,(H2,35,37)/t15-,16?,17?,30+/m1/s1
InChIKeyFFXWAFMRDCEYOR-XHDBRWOLSA-N
MW630.14 g/mol
LogP5.71
Rot. Bonds5

About 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

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 (PubChem CID 166103103) has the molecular formula C30H31ClF3N7OS and a molecular weight of 630.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166103103
Molecular FormulaC30H31ClF3N7OS
Molecular Weight630.14 g/mol
Exact Mass629.20
IUPAC Name4-[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
SMILESNc1nc2c(-c3c(Cl)cc4c(N5C6CCNCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
InChIInChI=1S/C30H31ClF3N7OS/c31-20-10-19-24(23(34)22(20)18-4-5-21(33)26-25(18)37-28(35)43-26)38-29(42-14-30-7-1-9-40(30)13-15(32)11-30)39-27(19)41-16-2-3-17(41)12-36-8-6-16/h4-5,10,15-17,36H,1-3,6-9,11-14H2,(H2,35,37)/t15-,16?,17?,30+/m1/s1
InChIKeyFFXWAFMRDCEYOR-XHDBRWOLSA-N
XLogP5.71
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.14
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2S)-aziridin-2-yl]methanone
CID 170059415
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-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
[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-(3-cyclopropyl-1-dimethylphosphorylaziridin-2-yl)methanone
CID 170059215
8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
CID 171415763
[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone
CID 170059345
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-[(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
[(2R)-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazine-1-carbonyl]azetidin-2-yl]-methylidyneazanium
CID 170061503
[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 171773106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(-c3c(Cl)cc4c(N5C6CCNCC5CC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.
What is the InChIKey of 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?
The InChIKey is FFXWAFMRDCEYOR-XHDBRWOLSA-N. The full InChI is InChI=1S/C30H31ClF3N7OS/c31-20-10-19-24(23(34)22(20)18-4-5-21(33)26-25(18)37-28(35)43-26)38-29(42-14-30-7-1-9-40(30)13-15(32)11-30)39-27(19)41-16-2-3-17(41)12-36-8-6-16/h4-5,10,15-17,36H,1-3,6-9,11-14H2,(H2,35,37)/t15-,16?,17?,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.14 g/mol, XLogP of 5.71, 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-(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 is sourced from PubChem (CID 166103103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).