4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C26H24F7N7OS — CID 164903859

IUPAC4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCN(c1nc(OC[C@@H]2CC(F)(F)CN2C)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)C1CNC1
InChIInChI=1S/C26H24F7N7OS/c1-39-10-25(29,30)6-11(39)9-41-24-37-19-14(22(38-24)40(2)12-7-35-8-12)5-15(26(31,32)33)17(18(19)28)13-3-4-16(27)21-20(13)36-23(34)42-21/h3-5,11-12,35H,6-10H2,1-2H3,(H2,34,36)/t11-/m0/s1
InChIKeyUJTMPJMOYSGNOH-NSHDSACASA-N
MW615.58 g/mol
LogP4.91
Rot. Bonds6

About 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903859) has the molecular formula C26H24F7N7OS and a molecular weight of 615.58 g/mol. Its IUPAC name is 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
PubChem CID164903859
Molecular FormulaC26H24F7N7OS
Molecular Weight615.58 g/mol
Exact Mass615.17
IUPAC Name4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
SMILESCN(c1nc(OC[C@@H]2CC(F)(F)CN2C)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)C1CNC1
InChIInChI=1S/C26H24F7N7OS/c1-39-10-25(29,30)6-11(39)9-41-24-37-19-14(22(38-24)40(2)12-7-35-8-12)5-15(26(31,32)33)17(18(19)28)13-3-4-16(27)21-20(13)36-23(34)42-21/h3-5,11-12,35H,6-10H2,1-2H3,(H2,34,36)/t11-/m0/s1
InChIKeyUJTMPJMOYSGNOH-NSHDSACASA-N
XLogP4.91
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.58
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-6-(trifluoromethyl)-2-[(1,4,4-trimethylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 166489205
1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176874815
4-[4-[[(4S)-2-azabicyclo[2.1.1]hexan-5-yl]-methylamino]-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 164903955
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxycyclobutyl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 167161609
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 166489645
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1-methylpiperidin-4-yl)oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
CID 164904088
7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
CID 177015092
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
2-amino-7-fluoro-4-[8-fluoro-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489010
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
2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766781
1-[3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-cyclopropyloxy-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one
CID 166489900

Frequently Asked Questions

What is the IUPAC name of 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164903859) is 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is CN(c1nc(OC[C@@H]2CC(F)(F)CN2C)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12)C1CNC1.
What is the InChIKey of 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is UJTMPJMOYSGNOH-NSHDSACASA-N. The full InChI is InChI=1S/C26H24F7N7OS/c1-39-10-25(29,30)6-11(39)9-41-24-37-19-14(22(38-24)40(2)12-7-35-8-12)5-15(26(31,32)33)17(18(19)28)13-3-4-16(27)21-20(13)36-23(34)42-21/h3-5,11-12,35H,6-10H2,1-2H3,(H2,34,36)/t11-/m0/s1.
What are the key properties of 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?
4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 615.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[azetidin-3-yl(methyl)amino]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).