2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone

C31H32F2N8O3S — CID 164903832

IUPAC2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)CN)CC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C31H32F2N8O3S/c1-39-7-2-3-18(39)16-44-31-37-26-21(29(38-31)41-10-8-40(9-11-41)23(42)14-34)13-20(17-6-12-43-15-17)24(25(26)33)19-4-5-22(32)28-27(19)36-30(35)45-28/h4-6,12-13,15,18H,2-3,7-11,14,16,34H2,1H3,(H2,35,36)/t18-/m0/s1
InChIKeyRXKVSBYPBQQIFP-SFHVURJKSA-N
MW634.71 g/mol
LogP4.11
Rot. Bonds7

About 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone

2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 164903832) has the molecular formula C31H32F2N8O3S and a molecular weight of 634.71 g/mol. Its IUPAC name is 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone
PubChem CID164903832
Molecular FormulaC31H32F2N8O3S
Molecular Weight634.71 g/mol
Exact Mass634.23
IUPAC Name2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)CN)CC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1
InChIInChI=1S/C31H32F2N8O3S/c1-39-7-2-3-18(39)16-44-31-37-26-21(29(38-31)41-10-8-40(9-11-41)23(42)14-34)13-20(17-6-12-43-15-17)24(25(26)33)19-4-5-22(32)28-27(19)36-30(35)45-28/h4-6,12-13,15,18H,2-3,7-11,14,16,34H2,1H3,(H2,35,36)/t18-/m0/s1
InChIKeyRXKVSBYPBQQIFP-SFHVURJKSA-N
XLogP4.11
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]azetidin-1-yl]ethanone
CID 170768416
2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]ethanone
CID 164903906
4-[4-(azetidin-3-ylamino)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904524
1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 166489755
2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-methoxyquinazolin-4-yl]amino]azetidin-1-yl]ethanone;1-methylpyrrolidine
CID 164904289
1-[3-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]oxyazetidin-1-yl]prop-2-en-1-one
CID 168976506
2-amino-1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidin-1-yl]ethanone
CID 164903852
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166489144
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-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
2-amino-1-[6-[7-(2-amino-1,3-benzothiazol-7-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]ethanone
CID 164903763
3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]-methylamino]azetidine-1-carboxamide
CID 164903815

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone (CID 164903832) is 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)CN)CC2)c2cc(-c3ccoc3)c(-c3ccc(F)c4sc(N)nc34)c(F)c2n1.
What is the InChIKey of 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is RXKVSBYPBQQIFP-SFHVURJKSA-N. The full InChI is InChI=1S/C31H32F2N8O3S/c1-39-7-2-3-18(39)16-44-31-37-26-21(29(38-31)41-10-8-40(9-11-41)23(42)14-34)13-20(17-6-12-43-15-17)24(25(26)33)19-4-5-22(32)28-27(19)36-30(35)45-28/h4-6,12-13,15,18H,2-3,7-11,14,16,34H2,1H3,(H2,35,36)/t18-/m0/s1.
What are the key properties of 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone?
2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 634.71 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(furan-3-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164903832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).