7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

C28H26F6N6O2S — CID 172556388

IUPAC7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCOC1CC1Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12
InChIInChI=1S/C28H26F6N6O2S/c1-41-18-8-17(18)36-24-14-7-15(28(32,33)34)19(13-3-4-16(30)23-22(13)37-25(35)43-23)20(31)21(14)38-26(39-24)42-11-27-5-2-6-40(27)10-12(29)9-27/h3-4,7,12,17-18H,2,5-6,8-11H2,1H3,(H2,35,37)(H,36,38,39)/t12-,17?,18?,27+/m1/s1
InChIKeyJBICAUKOCXVWGE-FHPVKULQSA-N
MW624.61 g/mol
LogP5.94
Rot. Bonds7

About 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine

7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 172556388) has the molecular formula C28H26F6N6O2S and a molecular weight of 624.61 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
PubChem CID172556388
Molecular FormulaC28H26F6N6O2S
Molecular Weight624.61 g/mol
Exact Mass624.17
IUPAC Name7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
SMILESCOC1CC1Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12
InChIInChI=1S/C28H26F6N6O2S/c1-41-18-8-17(18)36-24-14-7-15(28(32,33)34)19(13-3-4-16(30)23-22(13)37-25(35)43-23)20(31)21(14)38-26(39-24)42-11-27-5-2-6-40(27)10-12(29)9-27/h3-4,7,12,17-18H,2,5-6,8-11H2,1H3,(H2,35,37)(H,36,38,39)/t12-,17?,18?,27+/m1/s1
InChIKeyJBICAUKOCXVWGE-FHPVKULQSA-N
XLogP5.94
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

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-[(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-(cyclohexylamino)-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 164903794
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-[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
(3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile
CID 170166005
1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-2-methylazetidine-3-carbonitrile
CID 172556455
1-[4-[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]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 166489592
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
1-[(3R)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 176874737
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 172556440

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 172556388) is 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is COC1CC1Nc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12.
What is the InChIKey of 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JBICAUKOCXVWGE-FHPVKULQSA-N. The full InChI is InChI=1S/C28H26F6N6O2S/c1-41-18-8-17(18)36-24-14-7-15(28(32,33)34)19(13-3-4-16(30)23-22(13)37-25(35)43-23)20(31)21(14)38-26(39-24)42-11-27-5-2-6-40(27)10-12(29)9-27/h3-4,7,12,17-18H,2,5-6,8-11H2,1H3,(H2,35,37)(H,36,38,39)/t12-,17?,18?,27+/m1/s1.
What are the key properties of 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine?
7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 624.61 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2-methoxycyclopropyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 172556388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).